CSDB residue list

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 Residue   Size   Type   Proton count 
 {donating centers} 
 WURCS 2.0 (incl. stereocode)   Atomic pattern   Description  (+enanthiomer)
linear pyranose furanose
SUG_ * sug   <Q> <ANY> superclass: any monosaccharide
Subst_ *    @Subst <ANY> alias: another substituent
Subst1_ *    @Subst1 <ANY> alias: another substituent
Subst2_ *    @Subst2 <ANY> alias: another substituent
Subst3_ *    @Subst3 <ANY> alias: another substituent
Subst4_ *    @Subst4 <ANY> alias: another substituent
Subst5_ *    @Subst5 <ANY> alias: another substituent
TET_ tet* sug   QQQQ <ANY> superclass: tetrose
PEN_ pen* sug   QQQQQ <ANY> superclass: pentose
HEX_ hex* sug   QQQQQQ <ANY> superclass: hexose
HEP_ hep* sug   QQQQQQQ <ANY> superclass: heptose
DDHEP_ hep* sug   QQQQ22Q <ANY> superclass: DD-heptose
LDHEP_ hep* sug   QQQQ21Q <ANY> superclass: LD-heptose
OCT_ oct* sug   QQQQQQQQ <ANY> superclass: octose
NON_ non* sug   QQQQQQQQQ <ANY> superclass: nonose
DEC_ dec* sug   QQQQQQQQQQ <ANY> superclass: decose
LIP_ nsu* lip   A<Q> <ANY> superclass: lipid residue
CER_ nsu* lip   @CERAMIDE <ANY> superclass: ceramide (N-acylated sphyngoid)
SPH_ nsu* lip   @SPHINGOID <ANY> superclass: sphyngoid
PEP_ nsu* pep   AC<Q>_2*N <ANY> superclass: aminoacid
ALK_ mva* alk   @ALKYL <ANY> superclass: alcohol residue (alkyl)
ANY_ *    <Q> <ANY> superclass: any residue
MVA_ mva*    <Q> <ANY> superclass: any monovalent residue
INO_ nsu*    QQQQQQ <ANY> superclass: any inositol
Sug_   sug {1,2} <Q> <ANY> alias: any monosaccharide
Tet_ tet sug {1} <Q> ???? ???? alias: tetrose
Pen_ pen sug {1,2} <Q> ??????????????? alias: pentose
Hex_ hex sug {1,2} <Q> ?????????????????? alias: hexose
Hep_ hep sug {1,2} <Q> ????????????????????? alias: heptose
DDHep_ hep* sug {1,2} <Q> ????????????????????? alias: DD-heptose (enantiomer: LLHep_ )
LDHep_ hep* sug {1,2} <Q> ????????????????????? alias: LD-heptose (enantiomer: DLHep_ )
Oct_ oct sug {1,2} <Q> ???????????????????????? alias: octose
Non_ non sug {1,2} <Q> ??????????????????????????? alias: nonose
Xyl_ pen ald 11112 ?212h Aoooooooodooodo xylose
Xyl_N pen ald 11112 ?212h_2*N Anoooonoodonodo 2-amino-2-deoxyxylose
Xyl_5S pen ald 11112 ?212h_5*S Aoooh ooodh 5-thio-5-deoxyxylose
1dXyl_ pen ald 21112 d212h  oooodooodo 1-deoxy-xylose
Rib_ pen ald 11112 ?222h Aoooooooodooodo ribose
Rib_A pen ald 11110 ?222A Aoooa oooda riburonic acid
Ara_ pen ald 11112 ?122h Aoooooooodooodo arabinose
Ara_4N pen ald 11112 ?122h_4*N Aoonoooond  4-amino-4-deoxyarabinose
Ara_1N pen ald 11112 ?122h_1*N  nooodnoodo 1-amino-1-deoxyarabinose
1dAra_ pen ald 21112 d122h  doooddoodo 1-deoxy-arabinose
Lyx_ pen ald 11112 ?112h Aoooooooodooodo lyxose
3dthrPen_ pen ald 11212 ?1d2h Aodoooododooddo 3-deoxy-threo-pentose
3deryPen_ pen ald 11212 ?2d2h Aodoooododooddo 3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl)
thrPen_-4-ulo pen ald 11102 {1} ?12Oh Aooxooooxd  threo-pentos-4-ulose (ald function at C1, keto at C4)
eryPen_-4-ulo pen ald 11102 {1} ?22Oh Aooxooooxd  erythro-pentos-4-ulose (ald function at C1, keto at C4)
2dthrPen_4N pen ald 12112 ?d12h_4*N Adonoodond  4-amino-2,4-dideoxy-threo-pentose
2dRib_ pen ald 12112 ?d22h Adoooodoodododo 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara); alias for 2deryPen
Rul_ pen ket 20112 {2} h?22h oxooo ooood erythro-pent-2-ulose (ribulose)
Xul_ pen ket 20112 {2} h?12h oxooo ooood threo-pent-2-ulose (xylulose)
3dgroPen_-ulosonic pen ket 00212 {2} A?d2h axdoo aodod 3-deoxy-glycero-pent-2-ulosonic acid
2daraHex_ hex ald 121112 ?d122h Adooooodoodoododoo 2-deoxy-arabino-hexose (2d-Glc, 2d-Man)
2daraHex_A hex ald 121110 ?d122A Adoooaodoodaododoa 2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid)
3dlyxHex_ hex ald 112112 ?1d12h Aodooooododoooddoo 3-deoxy-lyxo-hexose
3dxylHex_ hex ald 112112 ?2d12h Aodooooododoooddoo 3-deoxy-xylo-hexose
4dxylHex_ hex ald 111212 ?21d2h Aoodoooooddo  4-deoxy-xylo-hexose
1,4dxylHex_ hex ald 211212 d21d2h  dooddo  1,4-dideoxy-xylo-hexose
4dlyxHex_ hex ald 111212 ?11d2h Aoodoooooddo  4-deoxy-lyxo-hexose
4daraHex_ hex ald 111212 ?12d2h Aoodoooooddo  4-deoxy-arabino-hexose
4dthrHex_4en hex ald 111102 ?12eEh AooDOooooDDo  4-deoxy-threo-hex-4-enose
4deryHex_4en hex ald 111102 ?22eEh AooDOooooDDo  4-deoxy-erythro-hex-4-enose
4dthrHex_4enA hex ald 111100 ?12eEA AooDOaoooDDa  4-deoxy-threo-hex-4-enuronic acid
4deryHex_4enA hex ald 111100 ?22eEA AooDOaoooDDa  4-deoxy-erythro-hex-4-enuronic acid
4dthrHex_4enNA hex ald 111100 ?12eEA_2*N AnoDOaonoDDa  2-amino-2,4-dideoxy-threo-hex-4-enuronic acid
4deryHex_4enNA hex ald 111100 ?22eEA_2*N AnoDOaonoDDa  2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid
Ami_ hex ald 122113 ?dd22m Addoododdoddodddod 2,3,6-trideoxy-erythro-hexose (amicetose, default: D)
Rho_ hex* ald 122113 ?dd21m Addoododdoddodddod 2,3,6-trideoxy-L-threo-hexose (rhodinose) (enantiomer: D2,3,6dthrHex_ )
PurC_ hex* ald 112212 ?2dd2h_2*N_6*N Anddonondddn  2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose (purpurosamine C) (enantiomer: L3,4deryHex_N6N )
2,6daraHex_ hex ald 121113 ?d122m Adooododooddododod 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose
1,2,6daraHex_ hex ald 221113 dd122m  ddooddddodod 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside)
Dig_ hex ald 121113 ?d222m Adooododooddododod 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose
2,6dlyxHex_ hex ald 121113 ?d112m Adooododooddododod 2,6-dideoxy-lyxo-hexose (diginose, 2d-Fuc = 2d6d-Tal), D-form: oliose
2,6dxylHex_ hex ald 121113 ?d212m Adooododooddododod 2,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido)
Abe_ hex* ald 112113 ?2d12m Aodoodoododdooddod 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul (enantiomer: XCol_ )
Col_ hex* ald 112113 ?1d21m Aodoodoododdooddod 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul (enantiomer: XAbe_ )
Par_ hex* ald 112113 ?2d22m Aodoodoododdooddod 3,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll (enantiomer: L3,6dribHex_ )
Tyv_ hex* ald 112113 ?1d22m Aodoodoododdooddod 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt (enantiomer: XAsc_ )
Asc_ hex* ald 112113 ?2d11m Aodoodoododdooddod 3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt (enantiomer: XTyv_ )
4,6dlyxHex_ hex ald 111213 ?11d2m Aoododoooddd  4,6-dideoxy-lyxo-hexose
4,6dxylHex_ hex ald 111213 ?21d2m Aoododoooddd  4,6-dideoxy-xylo-hexose (3-O-methyl derivative = halcose)
4,6daraHex_N hex ald 111213 ?12d2m_2*N Anododonoddd  2-amino-2,4,6-trideoxy-arabino-hexose
4,6dxylHex_3N hex ald 111213 ?21d2m_3*N Aondodoonddd  3-amino-3,4,6-trideoxy-xylo-hexose
2,6dlyxHex_3N hex ald 121113 ?11d2m_3*N Adnoododnoddodndod 3-amino-2,3,6-trideoxy-lyxo-hexose
Dau_3N hex* ald 121113 ?22d1m_3*N Adnoododnoddodndod 3-amino-2,3,6-trideoxy-L-lyxo-hexose (daunosamine) (enantiomer: D2,6dlyxHex_3N )
2,6daraHex_3N hex ald 121113 ?12d2m_3*N Adnoododnoddodndod 3-amino-2,3,6-trideoxy-arabino-hexose
2,6daraHex_4N hex ald 121113 ?d122m_4*N Adonododondd  4-amino-2,4,6-trideoxy-arabino-hexose
Aco_3N hex* ald 121113 ?d121m_3*N Adnoododnoddodndod 3-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine) (enantiomer: D2,6dxylHex_3N )
Tyv_4N hex* ald 112113 ?1d22m_4*N Aodnodoodndd  4-amino-3,4,6-trideoxy-D-arabino-hexose (enantiomer: XAsc_4N )
Glc_ hex ald 111112 ?2122h Aooooooooodoooodoo glucose
Glc_N hex ald 111112 ?2122h_2*N Anooooonoodoonodoo 2-amino-2-deoxyglucose
Glc_1N hex ald 111112 ?2122h_1*N  nooodonoodoo 1-amino-1-deoxyglucose (used for N-glycans)
Glc_N1N hex ald 111112 ?2122h_1*N_2*N  nnoodonnodoo 1,2-diamino-1,2-dideoxyglucose (used for N-glycans)
Glc_3N hex ald 111112 ?2122h_3*N Aonooooonodooondoo 3-amino-3-deoxy-glucose (kanosamine when D)
Glc_6N hex ald 111112 ?2122h_6*N Aoooonoooodnooodon 6-amino-6-deoxyglucose
1dGlc_ hex ald 211112 d2122h  dooododoodoo 1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle)
Glc_1S hex ald 111112 ?2122m_1*S  hooodohoodoo 1-thioglucose (with C-SH bond)
Des_ oct* ald 11121333 ?21d2m_3*NC/2C Aondodddoonddddd  3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine) (enantiomer: L4,6dxylHex_3NMe2 )
Myc_ oct* ald 11111333 ?2122m_3*NC/2C Aonoodddoonoddddooododdd 3-dimethylamino-3,6-dideoxy-D-glucose (mycaminose) (enantiomer: LQui_3NMe2 )
Rhon_ oct ald 12111333 ?d112m_3*NC/2C Adnoodddodnoddddodododdd 3-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine)
For_ oct* ald 12211333 ?dd22m_4*NC/2C Addnodddoddndddd  4-dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose (forosamine) (enantiomer: L2,3,6deryHex_4NMe2 )
Gar_3N hep* ald 1110233 ?215h_3*NC/2C_4*C Aonooddoonodddoondodd 4C-methyl-3-methylamino-3-deoxy-L-arabinose (garosamine) (enantiomer: DAra_3NMe4CMe )
Glc_A hex ald 111110 ?2122A Aooooaoooodaooodoa glucuronic acid
Glc_NA hex ald 111110 ?2122A_2*N Anoooaonoodaonodoa 2-amino-2-deoxyglucuronic acid
Glc_3NA hex ald 111110 ?2122A_3*N Aonooaoonodaoondoa 3-amino-3-deoxyglucuronic acid
Glc_N3N hex ald 111112 ?2122h_2*N_3*N Annoooonnodoonndoo 2,3-diamino-2,3-dideoxyglucose
Glc_N3NA hex ald 111110 ?2122A_2*N_3*N Annooaonnodaonndoa 2,3-diamino-2,3-dideoxyglucuronic acid
Glc_N4NA hex ald 111110 ?2122A_2*N_4*N Anonoaononda  2,4-diamino-2,4-dideoxyglucuronic acid
Glc_N6N hex ald 111112 ?2122h_2*N_6*N Anooononoodnonodon 2,6-diamino-2,6-dideoxyglucose
Glc_3N6N hex ald 111112 ?2122h_3*N_6*N Aonoonoonodnoondon 3,6-diamino-3,6-dideoxyglucose
Mur_ non* ald 111112103 ?2122h_2*N_3*OC^RCO/4=O/3C Anxooodadonxododadonxdoodad 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid) (enantiomer: XLMur_ )
Mur_-lactam non* ald 111112103 ?2122h_2*N_3*OC^RCO/4=O/3C_2-8 Anxooodadonxododadonxdoodad 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose d-lactam (muramic acid lactam) (enantiomer: XLMur_-lactam )
1,6anhMur_ non* ald 111112103 ?2122h_1-6_2*N_3*OC^RCO/4=O/3C  dnxodddaddnxdoddad 1,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid) (enantiomer: X1,6anhLMur_ )
iMur_ non* ald 111112103 ?2122h_2*N_3*OC^SCO/4=O/3C Anxooodadonxododadonxdoodad 2-amino-3-[(S)-1-carboxyethyl]-2-deoxy-D-glucose (isomuramic acid) (enantiomer: XLiMur_ )
Qui_ hex ald 111113 ?2122m Aoooodooooddooodod 6-deoxyglucose (quinovose)
Qui_N hex ald 111113 ?2122m_2*N Anooodonooddonodod 2-amino-2,6-dideoxyglucose
Qui_3N hex ald 111113 ?2122m_3*N Aonoodoonoddoondod 3-amino-3,6-dideoxyglucose
Qui_4N hex ald 111113 ?2122m_4*N Aoonodooondd  4-amino-4,6-dideoxyglucose (viosamine if D)
Qui_N3N hex ald 111113 ?2122m_2*N_3*N Annoodonnoddonndod 2,3-diamino-2,3,6-trideoxyglucose
S6Qui_ hex ald 111112 ?2122m_6*SO/2=O/2=O Aooooxoooodxooodox 6-sulphoquinovose (with C-S bond)
Qui_N4N hex ald 111113 ?2122m_2*N_4*N Anonodonondd  2,4-diamino-2,4,6-trideoxyglucose (bacillosamine)
Qui_1N4N hex ald 111113 ?2122m_1*N_4*N  noondd  1,4-diamino-1,4,6-trideoxyglucopyranose
Qui_N1N4N hex ald 111113 ?2122m_1*N_2*N_4*N  nnondd  1,2,4-triamino-1,2,4,6-tetradeoxyglucopyranose (used for N-glycans)
Man_ hex ald 111112 ?1122h Aooooooooodoooodoo mannose
Man_N hex ald 111112 ?1122h_2*N Anooooonoodoonodoo 2-amino-2-deoxymannose
Man_1N hex ald 111112 ?1122h_1*N  nooodonoodoo 1-amino-1-deoxymannose
Man_3N hex ald 111112 ?1122h_3*N Aonooooonodooondoo 3-amino-3-deoxymannose
Man_4N hex ald 111112 ?1122h_4*N Aoonooooondo  4-amino-4-deoxymannose
Man_N3N hex ald 111112 ?1122h_2*N_3*N Annoooonnodoonndoo 2,3-diamino-2,3-dideoxymannose
Man_A hex ald 111110 ?1122A Aooooaoooodaooodoa mannuronic acid
Man_NA hex ald 111110 ?1122A_2*N Anoooaonoodaonodoa 2-amino-2-deoxymannuronic acid
Man_N3NA hex ald 111110 ?1122A_2*N_3*N Annooaonnodaonndoa 2,3-diamino-2,3-dideoxymannuronic acid
Rha_ hex ald 111113 ?1122m Aoooodooooddooodod 6-deoxymannose (rhamnose)
Rha_N hex ald 111113 ?1122m_2*N Anooodonooddonodod 2-amino-2,6-dideoxymannose
Rha_3N hex ald 111113 ?1122m_3*N Aonoodoonoddoondod 3-amino-3,6-dideoxymannose (mycosamine if D)
Rha_4N hex ald 111113 ?1122m_4*N Aoonodooondd  4-amino-4,6-dideoxymannose (perosamine if D)
Rha_N3N hex ald 111113 ?1122m_2*N_3*N Annoodonnoddonndod 2,3-diamino-2,3,6-trideoxymannose
Rha_N4N hex ald 111113 ?1122m_2*N_4*N Anonodonondd  2,4-diamino-2,4,6-trideoxymannose
Gal_ hex ald 111112 ?2112h Aooooooooodoooodoo galactose
Gal_N hex ald 111112 ?2112h_2*N Anooooonoodoonodoo 2-amino-2-deoxygalactose
Gal_1N hex ald 111112 ?2112h_1*N  nooodonoodoo 1-amino-1-deoxygalactose (used for N-glycans)
Gal_N1N hex ald 111112 ?2112h_1*N_2*N  nnoodonnodoo 1,2-diamino-1,2-dideoxygalactose (used for N-glycans)
Gal_3N hex ald 111112 ?2112h_3*N Aonooooonodooondoo 3-amino-3-deoxygalactose
Gal_N3N hex ald 111112 ?2112h_2*N_3*N Annoooonnodoonndoo 2,3-diamino-2,3-dideoxygalactose
Gal_NA hex ald 111110 ?2112A_2*N Anoooaonoodaonodoa 2-amino-2-deoxygalacturonic acid
Gal_A hex ald 111110 ?2112A Aooooaoooodaooodoa galacturonic acid
Gal_N3NA hex ald 111110 ?2112A_2*N_3*N Annooaonnodaonndoa 2,3-diamino-2,3-dideoxygalacturonic acid
Gal_N3N4NA hex ald 111110 ?2112A_2*N_3*N_4*N Annnoaonnnda  2,3,4-triamino-2,3,4-trideoxygalacturonic acid
1dGal_ hex ald 211112 d2112h  dooododoodoo 1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle)
3,6anhGal_ hex ald 111112 ?2112h_3-6 Aoxooxooxodxooxdox 3,6-anhydro-galactose
Gal_1S hex ald 111112 ?2112m_1*S  hooodohoodoo 1-thiogalactose (with C-SH bond)
Fuc_ hex ald 111113 ?2112m Aoooodooooddooodod 6-deoxygalactose (fucose)
Fuc_N hex ald 111113 ?2112m_2*N Anooodonooddonodod 2-amino-2,6-dideoxygalactose
Fuc_3N hex ald 111113 ?2112m_3*N Aonoodoonoddoondod 3-amino-3,6-dideoxygalactose
Fuc_4N hex ald 111113 ?2112m_4*N Aoonodooondd  4-amino-4,6-dideoxygalactose (thomosamine if D)
Fuc_N4N hex ald 111113 ?2112m_2*N_4*N Anonodonondd  2,4-diamino-2,4,6-trideoxygalactose
S6Fuc_ hex ald 111112 ?2112m_6*SO/2=O/2=O Aooooxoooodxooodox 6-sulphofucose (with C-S bond)
Gal_3F hex ald 111112 ?2112h_3*F Aoxoooooxodoooxdoo 3-deoxy-3-fluorogalactose
All_ hex ald 111112 ?2222h Aooooooooodoooodoo allose
All_N hex ald 111112 ?2222h_2*N Anooooonoodoonodoo 2-amino-2-deoxyallose
All_N3N hex ald 111112 ?2222h_2*N_3*N Annoooonnodoonndoo 2,3-diamino-2,3-dideoxyallose
6dAll_ hex ald 111113 ?2222m Aoooodooooddooodod 6-deoxyallose
6dAll_1N hex ald 111113 ?2222m_1*N  noooddnoodod 1-amino-6-deoxyallose
All_1N5NA hex ald 111110 ?2222A_1*N_5*N   noodna 1,5-diamino-1,5-deoxy-alluronic acid
1dAll_ hex ald 211112 d2222h  oooodoooodoo 1-deoxy-allose
Alt_ hex ald 111112 ?1222h Aooooooooodoooodoo altrose
Alt_N hex ald 111112 ?1222h_2*N Anooooonoodoonodoo 2-amino-2-deoxyaltrose
Alt_N3N hex ald 111112 ?1222h_2*N_3*N Annoooonnodoonndoo 2,3-diamino-2,3-dideoxyaltrose
Alt_A hex ald 111110 ?1222A Aooooaoooodaooodoa altruronic acid
Alt_NA hex ald 111110 ?1222A_2*N Anoooaonoodaonodoa 2-amino-2-deoxyaltruronic acid
6dAlt_ hex ald 111113 ?1222m Aoooodooooddooodod 6-deoxyaltrose
6dAlt_N hex ald 111113 ?1222m_2*N Anooodonoodd  2-amino-2,6-dideoxyaltrose
6dAlt_N4N hex ald 111113 ?1222m_2*N_4*N Anonodonondd  2,4-diamino-2,4,6-trideoxyaltrose
Tal_ hex ald 111112 ?1112h Aooooooooodoooodoo talose
Tal_N hex ald 111112 ?1112h_2*N Anooooonoodoonodoo 2-amino-2-deoxytalose
Tal_N3N hex ald 111112 ?1112h_2*N_3*N Annoooonnodoonndoo 2,3-diamino-2,3-dideoxytalose
Tal_A hex ald 111110 ?1112A Aooooaoooodaooodoa taluronic acid
Tal_NA hex ald 111110 ?1112A_2*N Anoooaonoodaonodoa 2-amino-2-deoxytaluronic acid
6dTal_ hex ald 111113 ?1112m Aoooodooooddooodod 6-deoxytalose
6dTal_N hex ald 111113 ?1112m_2*N Anooodonooddonodod 2-amino-2,6-dideoxytalose (pneumosamine if D)
6dTal_3N hex ald 111113 ?1112m_3*N Aonoodoonoddoondod 3-amino-3,6-dideoxytalose
Gul_ hex ald 111112 ?2212h Aooooooooodoooodoo gulose
Gul_N hex ald 111112 ?2212h_2*N Anooooonoodoonodoo 2-amino-2-deoxygulose
Gul_N3N hex ald 111112 ?2212h_2*N_3*N Annoooonnodoonndoo 2,3-diamino-2,3-dideoxygulose
Gul_A hex ald 111110 ?2212A Aooooaoooodaooodoa guluronic acid
Gul_NA hex ald 111110 ?2212A_2*N Anoooaonoodaonodoa 2-amino-2-deoxyguluronic acid
Gul_N3NA hex ald 111110 ?2212A_2*N_3*N Annooaonnodaonndoa 2,3-diamino-2,3-dideoxyguluronic acid
6dGul_ hex ald 111113 ?2212m Aoooodooooddooodod 6-deoxygulose
Ido_ hex ald 111112 ?1212h Aooooooooodoooodoo idose
Ido_N hex ald 111112 ?1212h_2*N Anooooonoodoonodoo 2-amino-2-deoxyidose
Ido_N3N hex ald 111112 ?1212h_2*N_3*N Annoooonnodoonndoo 2,3-diamino-2,3-dideoxyidose
Ido_N6N hex ald 111112 ?1212h_2*N_6*N Anooononoodnonodon 2,6-diamino-2,6-dideoxyidose
Ido_A hex ald 111110 ?1212A Aooooaoooodaooodoa iduronic acid
6dIdo_ hex ald 111113 ?1212m Aoooodooooddooodod 6-deoxyidose
Sor_ hex ket 201112 {2} h?212h oxooooooooodoooodo sorbose (xylo-hex-2-ulose)
Psi_ hex ket 201112 {2} h?222h oxooooooooodoooodo psicose (ribo-hex-2-ulose)
Fru_ hex ket 201112 {2} h?122h oxooooooooodoooodo fructose (arabino-hex-2-ulose)
6dFru_ hex ket 201113 {2} h?122m oxoood oooodd 6-deoxy-fructose (6-deoxy-arabino-hex-2-ulose)
1,6dFru_ hex ket 301113 {2} m?122m dxoood dooodd 1,6-dideoxy-fructose (1,6-dideoxy-arabino-hex-2-ulose)
Tag_ hex ket 201112 {2} h?112h oxooooooooodoooodo tagatose (lyxo-hex-2-ulose)
Tag_-onic hex ket 001112 {2} A?112h axooooaoooodaooodo lyxo-hex-2-ulosonic acid
6dxylHex_-3-ulo hex ald 110113 {1} ?2U12m Aoxoodooxoddooxdod 6-deoxy-xylo-hexos-3-ulose
ribHex_-3-ulo hex ald 110112 {1} ?2U22h Aoxoooooxodoooxdoo ribo-hexos-3-ulose
xylHex_-4-ulo hex ald 111012 {1} ?21U2h Aooxoooooxdo  xylo-hexos-4-ulose
6dribHex_-3-ulo hex ald 110113 {1} ?2U22m Aoxoodooxoddooxdod 6-deoxy-ribo-hexos-3-ulose
6dxylHex_-4-ulo hex ald 111013 {1} ?21U2m Aooxodoooxdd  6-deoxy-xylo-hexos-4-ulose
6dlyxHex_-4-ulo hex ald 111013 {1} ?11U2m Aooxodoooxdd  6-deoxy-lyxo-hexos-4-ulose
6daraHex_-4-ulo hex ald 111013 {1} ?12U2m Aooxodoooxdd  6-deoxy-arabino-hexos-4-ulose
6daraHex_N-4-ulo hex ald 111013 {1} ?12U2m_2*N Anoxodonoxdd  2-amino-2,6-dideoxy-arabino-hexos-4-ulose
6dxylHex_N-4-ulo hex ald 111013 {1} ?21U2m_2*N Anoxodonoxdd  2-amino-2,6-dideoxy-xylo-hexos-4-ulose
6dlyxHex_N-4-ulo hex ald 111013 {1} ?11U2m_2*N Anoxodonoxdd  2-amino-2,6-dideoxy-lyxo-hexos-4-ulose
ribHex_NA-3-ulo hex ald 110110 {1} ?2U22A_2*N Anxooaonxodaonxdoa 2-amino-2-deoxy-ribo-hexos-3-ulose-uronic acid
3,6dthrHex_-4-ulo hex ald 112013 {1} ?1dU2m Aodxodoodxdd  3,6-dideoxy-threo-hexos-4-ulose
3dthrHex_-ulosonic hex ket 002112 {2} A?d12h axdoooaodoodaododo 3-deoxy-threo-hex-2-ulosonic acid
Yer_ oct* ald 11201313 ?2d12m_4*1C^SC/2O*2 Aodxododoodxddod  3,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A) (enantiomer: XLYer_ )
iYer_ oct* ald 11201313 ?2d12m_4*1C^RC/2O*2 Aodxododoodxddod  3,6-dideoxy-4-C-[(R)-1-hydroxyethyl]-D-xylo-hexose (isoyersiniose or yersiniose B) (enantiomer: XLiYer_ )
Lyx_3CHm hex ald 110122 ?152h_3*CO Aooooooooodoooodoo 3-C-(hydroxymethyl)lyxose (dihydrohydroxystreptose)
Ham_ hex ald 101122 ?262h_2*CO Aooooooooodoooodoo 2-C-(hydroxymethyl)ribose (hamamelose)
Man_3CMe hep ald 1101123 ?1522h_3*C Aooooodoooododooodood 3-C-methylmannose
Rha_3CMe hep ald 1101133 ?1522m_3*C Aooooddoooodddooododd 3-C-methylrhamnose
Rha_3CMe4N hep ald 1101133 ?1522m_3*C_4*N Aoonoddooonddd  3-C-methyl-4-deoxy-4-amino-rhamnose (kansosamine)
6dGul_3CMe hep ald 1101133 ?2612m_3*C Aooooddoooodddooododd 6-deoxy-3-C-methylgulose (virenose)
Dig_3CMe hep ald 1201133 ?d622m_3*C Adoooddodoodddodododd 2,6-dideoxy-3-C-methyl-ribohexose (3-C-methyl-digitoxose)
Van_3N3CMe hep* ald 1201133 ?d621m_3*N_3*C Adnooddodnodddodndodd 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexose (vancosamine) (enantiomer: D2,6dlyxHex_3N3CMe )
Ere_3N3CMe hep* ald 1201133 ?d611m_3*N_3*C Adnooddodnodddodndodd 3-amino-2,3,6-trideoxy-3-C-methyl-L-arabino-hexose (eremosamine) (enantiomer: D2,6daraHex_3N3CMe )
Ace_A hex* ald 110130 ?161m_3*CO/2=O Aoooda ooodda 3C-carboxy-5-deoxy-L-xylofuranose (aceric acid) (enantiomer: D5dXyl_3CA )
Pau_4CHe oct ald 12101313 ?d112m_4*1CC/2O*2 Adooodododooddododododod 2,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown) (enantiomer: D2,6dlyxHex_4CHEt )
Axe_3CMe hep* ald 1201133 ?d121m_3*C Adoooddodoodddodododd 2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose) (enantiomer: D2,6dxylHex_3CMe )
6dmanHep_ hep ald 1111122 ?1122dh Aoooodoooooddoooododo 6-deoxy-manno-heptose
6dgalHep_ hep ald 1111122 ?2112dh Aoooodoooooddoooododo 6-deoxy-galacto-heptose
6daltHep_ hep ald 1111122 ?1222dh Aoooodoooooddoooododo 6-deoxy-altro-heptose
6dtalHep_ hep ald 1111122 ?1112dh Aoooodoooooddoooododo 6-deoxy-talo-heptose
6dgulHep_ hep ald 1111122 ?2212dh Aoooodoooooddoooododo 6-deoxy-gulo-heptose
6didoHep_ hep ald 1111122 ?1212dh Aoooodoooooddoooododo 6-deoxy-ido-heptose
6dglcHep_ hep ald 1111122 ?2122dh Aoooodoooooddoooododo 6-deoxy-gluco-heptose
6dallHep_ hep ald 1111122 ?2222dh Aoooodoooooddoooododo 6-deoxy-allo-heptose
DDglcHep_ hep* ald 1111112 ?21222h Aoooooooooodooooodooo D-glycero-D-gluco-heptose (enantiomer: XLLglcHep_ )
DLglcHep_ hep* ald 1111112 ?12112h Aoooooooooodooooodooo D-glycero-L-gluco-heptose (enantiomer: XLDglcHep_ )
LDglcHep_ hep* ald 1111112 ?21221h Aoooooooooodooooodooo L-glycero-D-gluco-heptose (enantiomer: XDLglcHep_ )
DDmanHep_ hep* ald 1111112 ?11222h Aoooooooooodooooodooo D-glycero-D-manno-heptose (enantiomer: XLLmanHep_ )
LDmanHep_ hep* ald 1111112 ?11221h Aoooooooooodooooodooo L-glycero-D-manno-heptose (enantiomer: XDLmanHep_ )
DLmanHep_ hep* ald 1111112 ?22112h Aoooooooooodooooodooo D-glycero-L-manno-heptose (enantiomer: XLDmanHep_ )
DDgalHep_ hep* ald 1111112 ?21122h Aoooooooooodooooodooo D-glycero-D-galacto-heptose (enantiomer: XLLgalHep_ )
DDaltHep_ hep* ald 1111112 ?12222h Aoooooooooodooooodooo D-glycero-D-altro-heptose (enantiomer: XLLaltHep_ )
LDidoHep_ hep* ald 1111112 ?12121h Aoooooooooodooooodooo L-glycero-D-ido-heptose (enantiomer: XDLidoHep_ )
Sed_ hep ket 2011112 {2} h?1222h oxoooooooooodooooodoo altro-hept-2-ulose (sedoheptulose)
3dlyxHep_-ulosaric hep ket 0021110 {2} A?d112A axdoooaaodoodaaododoa 3-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D)
3daraHep_-ulosonic hep ket 0021112 {2} A?d122h axdooooaodoodoaododoo 3-deoxy-arabino-hept-2-ulosonic acid
6dlyxHep_-4-ulo hep ald 1110122 {1} ?11U2dh Aooxodooooxddo  6-deoxy-lyxo-heptos-4-ulose
Gul_4N5N-onic hex opn 011112 {1} A2212h_4*N_5*N aoonno   4,5-diamino-4,5-dideoxygulonic acid
Gul_4N5NA-onic hex opn 011110 {1} A2212A_4*N_5*N aoonna   4,5-diamino-4,5-dideoxygularic acid
Gal_4N5N-onic hex opn 011112 {1} A2112h_4*N_5*N aoonno   4,5-diamino-4,5-dideoxygalactonic acid
Glc_N-onic hex opn 011112 {1} A2122h_2*N anoooo   2-amino-2-deoxygluconic acid
Man_-onic hex opn 011112 {1} A1122h aooooo   mannonic acid
2,7anhSed_ hep ket 2011112 {2} h?1222h_2-7  oxooodxoxoodox 2,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D)
Ko_ oct* ket 00111112 {2} A?11122h axooooooaoooodooaooodooo ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid) (enantiomer: XLLtalOct_-ulosonic )
Kdo_ oct* ket 00211112 {2} A?d1122h axdoooooaodoodooaododooo ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid) (enantiomer: L3dmanOct_-ulosonic )
Kdo_-ol oct* ol 01211212 {2} Axd1122h aodooooo   3-deoxy-D-glycero-D-galacto/talo-octonic acid (Kdo alditol, any of the two isomers) (enantiomer: LL3dOct_-onic )
Kdo_8N oct* ket 00211112 {2} A?d1122h_8*N axdoooonaodoodonaododoon 8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid (enantiomer: L3dmanOct_8N-ulosonic )
3,7dlyxOct_-ulosonic oct ket 00211122 {2} A?d112dh axdooodoaodooddoaodododo 3,7-dideoxy-lyxo-oct-2-ulosonic acid
2,7anhKdo_ oct* ket 00211112 {2} A?d1122h_2-7  axdoodxoaxdodoxo 2,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid (enantiomer: L2,7anh3dmanOct_-ulosonic )
4,7anhKdo_ oct* ket 00211112 {2} A?d1122h_4-7 axdxooxoaodxodxoaodxdoxo 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid (enantiomer: L4,7anh3dmanOct_-ulosonic )
4,8anhKdo_ oct* ket 00211112 {2} A?d1122h_4-8 axdxoooxaodxodoxaodxdoox 4,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid (enantiomer: L4,8anh3dmanOct_-ulosonic )
2,7anhKdo_-ol oct ol 01211112 {2} Axd1122h_2-7 axdoooxo   2,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid; any of the two isomers
2,7anhmanOct_-onic oct opn 01111112 {1} Axx1122h_2-7 axooooxo   2,7-anhydro-manno-octonic acid; any of the four isomers
LDglcOct_-3-ulo oct* ket 21011112 {3} h2?1221h ooxooooooooooodoooooodoo L-glycero-D-gluco-3-octulose (3-8 pyranose cycle) (enantiomer: XDLglcOct_-3-ulo )
Kdn_ non* ket 002111112 {2} A?d21122h axdooooooaodoodoooaododoooo ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic) (enantiomer: XLL3dgalNon_-ulosonic )
Neu_ non* ket 002111112 {2} A?d21122h_5*N axdonooooaodondooo  neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic) (enantiomer: XLL3dgalNon_5N-ulosonic )
Pse_ non* ket 002111113 {2} A?d22111m_5*N_7*N axdononodaodondnod  pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic) (enantiomer: XDD3,9dmanNon_5N7N-ulosonic )
Pse_8N non* ket 002111113 {2} A?d22111m_5*N_7*N_8*N axdononndaodondnnd  8N-pseudaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-L-glycero-L-manno-non-2-ulosonic) (enantiomer: XDD3,9dmanNon_5N7N8N-ulosonic )
8ePse_ non* ket 002111113 {2} A?d22112m_5*N_7*N axdononodaodondnod  8-epipseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-manno-non-2-ulosonic) (enantiomer: XLD3,9dmanNon_5N7N-ulosonic )
Leg_ non* ket 002111113 {2} A?d21122m_5*N_7*N axdononodaodondnod  legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic) (enantiomer: XLL3,9dgalNon_5N7N-ulosonic )
Leg_8N non* ket 002111113 {2} A?d21122m_5*N_7*N_8*N axdononndaodondnnd  8N-legionaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-D-glycero-D-galacto-non-2-ulosonic) (enantiomer: XLL3,9dgalNon_5N7N8N-ulosonic )
4eLeg_ non* ket 002111113 {2} A?d11122m_5*N_7*N axdononodaodondnod  4-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic) (enantiomer: XLL3,9dtalNon_5N7N-ulosonic )
8eLeg_ non* ket 002111113 {2} A?d21121m_5*N_7*N axdononodaodondnod  8-epilegionaminic (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic) (enantiomer: XDL3,9dgalNon_5N7N-ulosonic )
LD3,9dtalNon_5N7N-ulosonic non* ket 002111113 {2} A?d11121m_5*N_7*N axdononodaodondnod  4,8-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonic (enantiomer: XDL3,9dtalNon_5N7N-ulosonic )
Aci_ non* ket 002111113 {2} A?d21111m_5*N_7*N axdononodaodondnod  acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic) (enantiomer: XDD3,9daltNon_5N7N-ulosonic )
8eAci_ non* ket 002111113 {2} A?d21112m_5*N_7*N axdononodaodondnod  8-epiacinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-altro-non-2-ulosonic) (enantiomer: XLD3,9daltNon_5N7N-ulosonic )
Fus_ non* ket 002111113 {2} A?d12111m_5*N axdonooodaodondood  fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic) (enantiomer: XDD3,9dglcNon_5N-ulosonic )
DL3,9dglcNon_5N7N-ulosonic non* ket 002111113 {2} A?d12112m_5*N_7*N axdononodaodondnod  5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic acid (enantiomer: XLD3,9dglcNon_5N7N-ulosonic )
LL3,9dglcNon_5N7N-ulosonic non* ket 002111113 {2} A?d12111m_5*N_7*N axdononodaodondnod  5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-gluco-nonulosonic acid (enantiomer: XDD3,9dglcNon_5N7N-ulosonic )
DD3,9dmanNon_5N7N-ulosonic non* ket 002111113 {2} A?d11222m_5*N_7*N axdononodaodondnod  5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-manno-non-2-ulosonic acid (enantiomer: XPse_ )
DL3,9dgalNon_5N7N-ulosonic non* ket 002111113 {2} A?d12212m_5*N_7*N axdononodaodondnod  5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid (enantiomer: X8eLeg_ )
DD3,9dgulNon_5N7N-ulosonic non* ket 002111113 {2} A?d22122m_5*N_7*N axdononodaodondnod  5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid (enantiomer: XLL3,9dgulNon_5N7N-ulosonic )
DD3,9dthraltNon_-onic non* opn 012111113 {1} A1d22212m aodoooood   3,9-dideoxy-D-threo-D-altro-nononic acid (enantiomer: XLL3,9dthraltNon_-onic )
Caryose_ non* ald 112011103 {1} ?1d61215m Aodooooodoododoood  4,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose (enantiomer: XLCaryose_ )
Caryophyllose_ dod* ald 112012111313 {1} ?2d21d222m_4*1C^RC/2O*2 Aodoodooododoodoodoooddd  3,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose ; atom numbering: 1-2-3-4-5-6-7-8-9-4`-4``, pyranose cycle is 1-2-3-4-4`] (enantiomer: XLCaryophyllose_ )
Shewanellose_ non* ald 111013200 {1} ?2112m_2*NCC/3=O_4*1CCCN/4=O/3O*2/3O*3 Anoooddononoodddononododdon 2-acetamido-4-C-(3'-carboxamide-2',2'-dihydroxypropyl)-2,6-dideoxy-D-galactose (enantiomer: XLShewanellose_ )
Erwiniose_ dec* ald 1120121313 {1} ?2d21d2m_4*1C^RC/2O*2 Aodoodododoododdodod  3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose ; can form 1,1'-pyranose (enantiomer: XLErwiniose_ )
Etg_ di* ol 22 hh oo   ethylene glycol
Etg_-al di* opn 12 oh Ao   glycolaldehyde
Gro_-al tri opn 112 o2h Aoo   glyceraldehyde
Gro_ tri ol 212 h2h ooo   glycerol ; always change -3)LGro to -1)DGro. L-Gro = sn-Gro
Gro_N tri ol 212 {1,2} h2h_2*N ono   2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D.
Ery_ tet ald 1112 ?22h Aooo oood erythrose
Ery_-ol tet ol 2112 h22h oooo   erythritol
1dEry_-ol tet ol 3112 m22h dooo   1-deoxyerythritol
4dEry_-ol tet ol 2113 h22m dooo   4-deoxyerythritol (alias for 1-deoxyerythritol ?)
1dEry_3N-ol tet ol 3112 m22h_3*N dono   3-amino-1,3-dideoxyerythritol
Ery_-onic tet opn 0112 A22h aooo   erythronic acid
Ery_N tet ald 1112 ?22h_2*N onoo onod 2-amino-2-deoxyerythrose
Thre_ tet ald 1112 ?12h Aooo oood threose
3dgroTet_ tet ald 1122 o2dh Aodo oodd 3-deoxy-glycero-tetrose
3dgroTet_-ol tet ol 2122 h2dh oodo   3-deoxy-glycero-tetritol
1,3dgroTet_-ol tet ol 3122 m2dh dodo   1,3-dideoxy-glycero-tetritol
Thre_-ol tet ol 2112 h12h oooo   threitol
1dThre_-ol tet ol 3112 m12h dooo   1-deoxythreitol
4dThre_-ol tet ol 2113 h12m dooo   4-deoxythreitol (alias for 1-deoxytreitol ?)
1dThre_3N-ol tet ol 3112 m12h_3*N dono   3-amino-1,3-dideoxythreitol
Thre_-onic tet opn 0112 A12h aooo   threonic acid
Thre_N tet ald 1112 ?12h_2*N onoo onod 2-amino-2-deoxythreose
Api_ pen ald 11022 ?26h_3*CO Aoooo ooodo apiose (3-C-(hydroxymethyl)-erythro-tetrose)
Api_-ol pen ol 21022 h26h_3*CO ooooo   apiol (3-C-(hydroxymethyl)-erythro-tetrol)
Xyl_-ol pen ol 21112 h212h ooooo   xylitol
Xyl_1N-ol pen ol 21112 h212h_1*N noooo   1-amino-1-deoxy-xylitol
Lyx_-ol pen ol 21112 h112h ooooo   lyxitol
Rib_-ol pen ol 21112 h222h ooooo   ribitol
Ara_-ol pen ol 21112 h122h ooooo   arabinitol
Glc_-ol hex ol 211112 h2122h oooooo   glucitol
Glc_N-ol hex ol 211112 h2122h_2*N onoooo   2-amino-2-deoxyglucitol
Glc_1N-ol hex ol 211112 h2122h_1*N nooooo   1-amino-1-deoxyglucitol
Glc_N1N-ol hex ol 211112 h2122h_1*N_2*N nnoooo   1,2-diamino-1,2-dideoxyglucitol
Mur_-ol non* ol 211112103 h2122h_2*N_3*OC^RCO/4=O/3C onxoooxad   2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucitol (muramic alditol) (enantiomer: XLMur-ol )
Qui_-ol hex ol 211113 h2122m oooood   6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol
Qui_N-ol hex ol 211113 h2122m_2*N onoood   2-amino-2,6-dideoxyglucitol
Qui_3N-ol hex ol 211113 h2122m_3*N oonood   3-amino-3,6-dideoxyglucitol
Qui_4N-ol hex ol 211113 h2122m_4*N ooonod   4-amino-4,6-dideoxyglucitol
Qui_N4N-ol hex ol 211113 h2122m_2*N_4*N ononod   2,4-diamino-2,4,6-trideoxyglucitol
Gal_-ol hex ol 211112 h2112h oooooo   galactitol
Gal_N-ol hex ol 211112 h2112h_2*N onoooo   2-amino-2-deoxygalactitol
Gal_A-ol hex ol 211110 h2112A oooooa   galactitol uronic acid (same as galactonic acid with inverted D(enantiomer: L and numbering) )
Fuc_-ol hex ol 211113 h2112m oooood   6-deoxy-D-galactitol (D-fucitol), 1-deoxy-D-galactitol (L-fucitol)
Fuc_N-ol hex ol 211113 h2112m_2*N onoood   2-amino-2,6-dideoxy-D-galactitol / 5-amino-1,5-dideoxy-D-galactitol (D/L, respectively)
Fuc_1N-ol hex ol 211113 h2112m_1*N nooood   1-amino-1,6-dideoxy-D-galactitol
Man_-ol hex ol 211112 h1122h oooooo   mannitol
Rha_-ol hex ol 211113 h1122m oooood   6-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?)
Rha_1N-ol hex ol 211113 h1122m_1*N nooood   1-amino-1,6-deoxy-D-mannitol
Tal_-ol hex ol 211112 h1112h oooooo   talitol
6dTal_-ol hex ol 211113 h1112m oooood   6-deoxytalitol
Alt_-ol hex ol 211112 h1222h oooooo   altritol
1dAlt_-ol hex ol 311112 {} m1222h dooooo   1-deoxyaltritol
All_-ol hex ol 211112 h2222h oooooo   allitol
Ido_-ol hex ol 211112 h1212h oooooo   iditol
Gul_-ol hex ol 211112 h2212h oooooo   gulitol
1,5daraHex_-ol hex ol 311122 {} m122dh dooodo   1,5-dideoxy-arabinohexitol
Xyl_N-onic pen opn 01112 {1} A212h_2*N anooo   2-amino-2-deoxy-xylonic acid
Lyx_N2CMe-onic hex opn 001123 {1} A512h_2*N_2*C anoood   2-amino-2-deoxy-2-C-methyllyxonic acid
1,5anhGlc_-ol hex ol 211112 {} h2122h_1-5 xoooxo   1,5-anhydroglucitol (= 1dGlcp in pyranose form)
1,6anhGlc_N hex ald 211112 {} ?2122h_1-6_2*N  xnoodxxnodox 2-amino-1,6-anhydro-2-deoxyglucose
1,6anhGlc_ hex ald 211112 {} ?2122h_1-6  xooodxxoodox 1,6-anhydroglucose
2,5anhMan_ hex ald 111112 {1} A1122h_2-5 Axooxo oxodxo 2,5-anhydromannose
2,5anhTal_ hex ald 111112 {1} A1112h_2-5 Axooxo   2,5-anhydrotalose
2,5anhMan_-ol hex ol 211112 {1} h1122h_2-5 oxooxo   2,5-anhydromannitol
2,5anhTal_-ol hex ol 211112 {1} h1112h_2-5 oxooxo   2,5-anhydrotalitol
DDmanHep_-ol hep* ol 2111112 {1} h11222h ooooooo   D-glycero-D-manno-heptitol
LDmanHep_-ol hep* ol 2111112 {1} h11221h ooooooo   L-glycero-D-manno-heptitol
DDidoHep_-ol hep* ol 2111112 {1} h12122h ooooooo   D-glycero-D-ido-heptitol
myoIno_ nsu* ino 111111 111212 oooooo   myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]
scylloIno_ nsu* ino 111111 121212 oooooo   scyllo-inositol (cis-1,3,5-trans-2,4,6-cyclohexanehexol) [all OH eq]
mucoIno_ nsu* ino 111111 112112 oooooo   muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol)
chiroIno_ nsu ino 111111 112122 oooooo   chyro-inositol (D-form: cis-1,2,4-trans-3,5,6-cyclohexanehexol)
neoIno_ nsu* ino 111111 111222 oooooo   neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol)
alloIno_ nsu* ino 111111 112222 oooooo   allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol)
epiIno_ nsu* ino 111111 122222 oooooo   epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol)
cisIno_ nsu* ino 111111 111111 oooooo   cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol)
myoIno_2N nsu* ino 111111 111212_2*N onoooo   2-deoxy-2-amino-myo-inositol
2dmyoIno_3N nsu ino 121111 1d1212_3*N odnooo   2,3-dideoxy-3-amino-myo-inositol
myoIno_1N3N nsu* ino 111111 111212_1*N_3*N nonooo   1,3-dideoxy-1,3-diamino-myo-inositol (2-epi-streptamine)
F_ mva*    *F a   fluorine
NH2_ mva*    *N n   ammonia
NFo_ mva*    *NC=O n   formamide (used e.g. in NFo(1-6)aDGalpA)
Ph_ mva*   011111 *O(CC^ZCC^ZCC^Z$3) ODDDDD   phenol
Cm_ mva*    *NCO/3=O ?   carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm)
Am_ mva*   13 *OCC/3=N ad   acetimidic acid (HO-C(=NH)-CH3)
Allyl_ mva*   212 *OCC=C oDD   allyl alcohol
Bn_ mva*   0111112 {7} *OC(CC^ZCC^ZCC^Z$4) DDDDDDo   benzoic alcohol; hydroxymethyl is C7
Bz_ mva*   0111110 {7} *OC(CC^ZCC^ZCC^Z$4)/3=O DDDDDDa   benzoic acid; carboxyl is C7
Sal_ nsu*   0011110 {7} *7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O DODDDDa   2-hydroxybenzoic acid (salicylic acid); carboxyl is C7
3HOBz_ nsu*   0101110 {7} *7OC(CC^ECC^ZCC^Z$4)/6O*3/3=O DDODDDa   3-hydroxybenzoic acid (m-hydroxybenzoic acid); carboxyl is C7
4HOBz_ nsu*   0110110 {7} *7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O DDDODDa   4-hydroxybenzoic acid (p-hydroxybenzoic); carboxyl is C7
2NBz_ nsu*   0011110 {7} *7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O DNDDDDa   2-aminobenzoic acid (anthranilic acid); carboxyl is C7
4NBz_ nsu*   0110110 {7} *7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O DDDNDDa   4-aminobenzoic acid; carboxyl is C7
Gallic_ nsu*   0100010 {7} *7OC(CC^ECC^ZCC^E$4)/8O*5/7O*4/6O*3/3=O DDOOODa   3,4,5-trihydroxybenzoic acid (gallic acid); carboxyl is C7
Prcat_ nsu*   0100110 {7} *7OC(CC^ECC^ECC^Z$4)/7O*4/6O*3/3=O DDOODDa   3,4-dihydroxybenzoic acid (protocatechuic acid); carboxyl is C7
bRes_ nsu*   0010110 {7} *7OC(CC^ECC^ECC^Z$4)/7O*4/5O*2/3=O DODODDa   2,4-dihydroxybenzoic acid (beta-resorcyclic acid); carboxyl is C7
Gent_ nsu*   0011010 {7} *7OC(CC^ECC^ECC^Z$4)/8O*5/5O*2/3=O DODDODa   2,5-dihydroxybenzoic acid (gentisic acid); carboxyl is C7
2,3HOBz_ nsu*   0001110 {7} *7OC(CC^ZCC^ZCC^Z$4)/6O*3/5O*2/3=O DOODDDa   2,3-dihydroxybenzoic acid; carboxyl is C7
Cin_ nsu*   011111110 {9} *OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O DDDDDDDDa   cinnamic acid (E-3-phenylprop-2-enoic); atom numbering is traditional (C1 is in a benzene ring)
pCoum_ nsu*   011011110 {9} *9OCC=^EC(CC^ZCC^ECC^Z$4)/9O*4/3=O DDDODDDDa   p-coumaric acid (E-3-(4-hydroxyphenyl)-2-propenoic) ; atom numbering is traditional (C1 is in a benzene ring)
mCoum_ nsu*   010111110 {9} *9OCC=^EC(CC^ECC^ZCC^Z$4)/8O*3/3=O DDODDDDDa   m-coumaric acid (E-3-(3-hydroxyphenyl)-2-propenoic) ; atom numbering is traditional (C1 is in a benzene ring)
oCoum_ nsu*   001111110 {9} *9OCC=^EC(CC^ECC^ZCC^Z$4)/7O*2/3=O DODDDDDDa   o-coumaric acid (E-3-(2-hydroxyphenyl)-2-propenoic) ; atom numbering is traditional (C1 is in a benzene ring)
Caf_ nsu*   010011110 {9} *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O DDOODDDDa   caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic) ; atom numbering is traditional (C1 is in a benzene ring)
Fer_ nsu*   0100111103 {9} *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8OC/3=O DDDODDDDad   ferulic acid (E-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic) ; atom numbering is traditional (C1 is in a benzene ring)
Sin_ nsu*   01000111033 {9} *9OCC=^EC(CC^ECC^ZCC^E$4)/10OC/9O*4/8OC/3=O DDDODDDDadd   sinapic/sinapinic acid (E-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic) ; atom numbering is traditional (C1 is in a benzene ring)
3,4,8HOPhet_ nsu*   01001122 {8} *8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*3 DDOODDdo   3,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol)
Polygalacic_ nsu*   211012201021002101202223333033 {2,3,16,23,28} @polygalacic~ dooddddddddDDddoddddddoddddadd   polygalacic acid (olean-12-en-2b,3b,16a,23-tetrol-28-oic acid), atom numbering: http://patentimages.storage.googleapis.com/EP2011517A1/imgf0003.png
Oleanolic_ nsu*   221012201021002201202233333033 {3,28} @oleanolic~ ddoddddddddDDddddddddddddddadd   oleanolic/oleanic acid (olean-12-en-3b-ol-28-oic acid) (http://en.wikipedia.org/wiki/Oleanolic_acid)
Glycyrrhetic_ nsu*   221012201001002201202223333330 {3,30} @glycerrhetic~ ddodddddddxDDdddddddddddddddda   enoxolone; glycyrrhetic, glycyrrhetinic (11-oxoolean-12-en-3b-ol-30-oic) acid (http://en.wikipedia.org/wiki/Glycyrrhetinic_acid)
Diosgenin_ nsu*   221201211022012113313022123 {3} @diosgenin~ ddodDDddddddddddddddddddddd   diosgenin (25R-spirost-5-en-3b-ol), atom numbering: https://www.mdpi.com/molecules/molecules-25-03546/article_deploy/html/images/molecules-25-03546-g001.png
Hederagenin_ nsu*   221012201021002201202223333033 {3,23,28} @hederagenin~ ddoddddddddDDdddddddddoddddadd   hederagenin (olean-12-en-3b,23-diol-28-oic acid), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0278691509001951-gr1.jpg
Echinocystic_ nsu*   221012201021002101202233333033 {3,16,28} @echinocystic~ ddoddddddddDDddodddddddddddadd   echinocystic acid (olean-12-en-3b,16a-diol-28-oic acid)
Steviol_ nsu*   22201220102202202303 {13,19} @steviol~ ddddddddddddoddDDdad   steviol ((5b,8a,9b,10a,13a)-13-hydroxykaur-16-en-18-oic acid)
SoyasapogenolB_ nsu*   221012201021002201202132333333 {3,22,24} @soyasapogenol_B~ ddoddddddddDDddddddddododddddd   soyasapogenol B (olean-12-en-3b,22b,24-triol)
Protopanaxadiol20s_ nsu*   221012201021102213303221033333 {3,12,20} @20S-protopanaxadiol~ ddoddddddddodddddddodddDDddddd   20S-protopanaxadiol (dammar-24-en-3b,12b,20S-triol), atom numbering: https://www.researchgate.net/publication/236080758/figure/fig1/AS:601683658829855@1520463971501/The-structure-and-atom-numbering-of-M1.png
Solanidine_ nsu*   221201211022012113313122123 {3} @solanidine~ ddodDDddddddddddddddddddddd   solanidine (solanid-5-en-3b-ol), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0735821098800046-fx1.gif
Protopanaxatriol20s_ nsu*   221011201021102213303221033333 {3,6,12,20} @20S-protopanaxatriol~ ddoddodddddodddddddodddDDddddd   20S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol)
SoyasapogenolA_ nsu*   221012201021002201201132333333 {3,21,22,24} @soyasapogenol_A~ ddoddddddddDDdddddddoododddddd   soyasapogenol A (olean-12-en-3b,21b,22b,24-tetrol)
Quercetin_ nsu*   0000010100010011 {3,5,7,53,54} @quercetin~ xDOxODODDDDDOODD   3,5,7,3',4'-pentahydroxyflavone; (atom 1 is oxygen, "4a" is 9, "8a" is 10, phenyl ring is 11-16) https://www.researchgate.net/profile/Katarzyna_Lemanska/publication/11763389/figure/fig5/AS:649141365506048@1531778770095/Chemical-structure-and-atom-numbering-of-the-hydroxyflavones-taking-quercetin.png
Kaempferol_ nsu*   0000010100011011 {3,5,7,54} @kaempferol~ xDOxODODDDDDDODD   3,5,7,4'-tetrahydroxyflavone
Myricetin_ nsu*   0000010100010001 {3,5,7,53,54,55} @myricetin~ xDOxODODDDDDOOOD   3,5,7,3',4',5'-hexahydroxyflavone
Cyanidin_ nsu*   0001010100010011 {3,5,7,53,54} @cyanidin~ xDODODODDDDDOODD   3,3',4',5,7-pentahydroxyflavylium
Apigenin_ nsu*   0010010100011011 {5,7,54} @apigenin~ xDDxODODDDDDDODD   5,7,4'-trihydroxyflavone
Luteolin_ nsu*   0010010100010011 {5,7,53,54} @luteolin~ xDDxODODDDDDOODD   5,7,3',4'-tetrahydroxyflavone
Me_ mva* alk 3 *OC o   methanol
Et_ mva* alk 23 *OCC od   ethanol
Pr_ mva* alk 223 *OCCC odd   propanol
iPr_ mva* alk 133 *OCC/3C odd   isopropanol
Bu_ mva* alk 2223 *OCCCC oddd   butanol
tBu_ mva* alk 0333 *OCC/3C/3C oddd   tret-butanol
Pe_ mva* alk 22223 *OCCCCC odddd   pentanol
Hx_ mva* alk 222223 *OCCCCCC oddddd   hexanol
Hp_ mva* alk 2222223 *OCCCCCCC odddddd   heptanol
Oc_ mva* alk 22222223 *OCCCCCCCC oddddddd   octanol
Nn_ mva* alk 222222223 *OCCCCCCCCC odddddddd   nonanol
Dec_ mva* alk 2222222223 *OCCCCCCCCCC oddddddddd   decanol
Und_ mva* alk 22222222223 *OCCCCCCCCCCC odddddddddd   undecanol
Dod_ mva* alk 222222222223 *OCCCCCCCCCCCC oddddddddddd   dodecanol
Phyt_ mva* alk 22122212221222133333 *OCCC^XCCCC^XCCCC^XCCCCC/5C/9C/13C/17C oddddddddddddddddddd   phytanol (3,7,11,15-tetramethyl-hexadecanol); E20, R,S-configurations unknown
16HOPhyt_ nsu* alk 22122212221222123333 *1OCCC^XCCCC^XCCCC^XCCCC^XC/5C/9C/13C/17C/18O*16 oddddddddddddddodddd   3,7,11,15-tetramethyl-hexadecan-1,16-diol; E20, R,S-configurations unknown
Fo_ mva*    *OC=O a   formic acid; C1:0
Ac_ mva*   03 *OCC/3=O ad   acetic acid; C2:0
Pp_ mva*   023 *OCCC/3=O add   propanoic acid; C3:0
But_ mva* lip 0223 *OCCCC/3=O addd   butyric acid; C4:0 (former Br_)
iBut_ mva* lip 0133 *OCCC/4C/3=O addd   isobutyric acid; C4:0
Tig_ mva* lip 00133 *OCC=^ECC/4C/3=O aDDdd   tiglic acid ((E)-2-methylbut-2-enoic acid); C5:1
Ang_ mva* lip 00133 *OCC=^ZCC/4C/3=O aDDdd   angelic acid ((Z)-2-methylbut-2-enoic acid); C5:1
Vl_ mva* lip 02223 *OCCCCC/3=O adddd   valeric acid; C5:0
SRDhpa_ nsu* lip 01213 *1OC^SCC^RCC/4O*2/6O*4/3=O aodod   2S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid); C5:0
RRDhpa_ nsu* lip 01213 *1OC^RCC^RCC/4O*2/6O*4/3=O aodod   2R,4R-dihydroxy-valeric acid (dihydroxypentanoic acid); C5:0
iVl_ mva* lip 02133 *OCCCC/5C/3=O adddd   isovaleric acid; C5:0
3HOiVl_ nsu* lip 02033 *1OCCCC/5C/5O*3/3=O adodd   3-hydroxy-isovaleric acid; C5:0
aiVl_ mva lip 01233 *OCC^XCC/3=O/4C adddd   anteisovaleric acid (2-methyl-butyric acid); C5:0
Hxo_ mva* lip 022223 *OCCCCCC/3=O addddd   hexanoic acid; C6:0
3HOHxo_ nsu lip 021223 *1OCCC^XCCC/5O*3/3=O adoddd   3-hydroxy-hexanoic acid; C6:0
5HOiHxo_ nsu lip 022123 *1OCC^XCCC/7O*5/5C/3=O adddod   5-hydroxy-isohexanoic acid; C6:0
2HOaiHxo_ nsu lip 011233 *1OCC^XC^XCC/5C/4O*2/3=O adoddd   2-hydroxy-3-methyl-pentanoic acid; C6:0, R/S-configuration at C3 is unknown
4HOaiHxo_ nsu lip 021133 *1OCCC^XC^XC/6O*4/5C/3=O adoddd   4-hydroxy-3-methyl-pentanoic acid; C6:0, R/S-configuration at C3 is unknown
Hpo_ mva* lip 0222223 *OCCCCCCC/3=O adddddd   heptanoic acid; C7:0
Oco_ mva* lip 02222223 *OCCCCCCCC/3=O addddddd   octanoic acid; C8:0
3HOOco_ nsu lip 02122223 *1OCCC^XCCCCC/5O*3/3=O adoddddd   3-hydroxy-octanoic acid; C8:0
Nno_ mva* lip 022222223 *OCCCCCCCCC/3=O adddddddd   pelargonic acid (nonanoic acid); C9:0
8HONno_ nsu lip 022222213 *1OCCCCCCCCC/10O*8/3=O addddddod   8-hydroxy-nonanoic acid; C9:0
9HONno_ nsu* lip 022222222 *1OCCCCCCCCC/11O*9/3=O adddddddo   9-hydroxy-nonanoic acid; C9:0
Dco_ mva* lip 0222222223 *OCCCCCCCCCC/3=O addddddddd   capric acid (decanoic acid); C10:0
3HODco_ nsu lip 0212222223 *1OCCC^XCCCCCCC/5O*3/3=O adoddddddd   3-hydroxy-decanoic acid; C10:0
9HObDco_ nsu lip 0????????2 *1OCCCCCCCC^XC/11O*9/?C adddddddod   branched 9-hydroxy-decanoic acid; C10:0, branching position unknown. WURCS is for ?-methyl-8-hydroxy-nonanoic acid
Dce_ mva* lip 0222222212 *OCCCCCCCCC=C adddddddDD   dec-9-enoic acid; C10:1{9}
C10={2}_ mva* lip 0112222223 *OC=^XCCCCCCCCCCC/3=O aDDddddddd   dec-2-enoic acid; C10:1{2}
Udo_ mva* lip 02222222223 *OCCCCCCCCCCC/3=O adddddddddd   undecanoic acid; C11:0
Lau_ mva* lip 022222222223 *OCCCCCCCCCCCC/3=O addddddddddd   lauric acid (dodecanoic acid); C12:0
2HOLau_ nsu lip 012222222223 {1,2} *1OCC^XCCCCCCCCCC/4O*2/3=O aodddddddddd   2-hydroxy-dodecanoic acid; C12:0
3HOLau_ nsu lip 021222222223 *1OCCC^XCCCCCCCCC/5O*3/3=O adoddddddddd   3-hydroxy-dodecanoic acid; C12:0
C12={5}_ mva* lip 022211222223 *OCCCCC=^XCCCCCCC/3=O adddDDdddddd   dodec-5-enoic acid; C12:1
C12={6}_ mva* lip 022221122223 *OCCCCCC=^XCCCCCC/3=O addddDDddddd   dodec-6-enoic acid; C12:1
C12={t6}_ mva* lip 022221122223 *OCCCCCC=^ECCCCCC/3=O addddDDddddd   dodec-6E-enoic acid; C12:1
C13_ mva* lip 0222222222223 *OCCCCCCCCCCCCC/3=O adddddddddddd   tridecanoic acid; C13:0
iC13_ mva* lip 0222222222133 *OCCCCCCCCCCCC/13C/3=O adddddddddddd   iso-tridecanoic acid; C13:0
2HOC13_ nsu lip 0122222222223 *1OCC^XCCCCCCCCCCC/4O*3/3=O aoddddddddddd   2-hydroxy-tridecanoic acid; C13:0
3HOC13_ nsu lip 0212222222223 *1OCCC^XCCCCCCCCCC/5O*3/3=O adodddddddddd   3-hydroxy-tridecanoic acid; C13:0
3HOiC13_ nsu lip 0212222222133 *1OCCC^XCCCCCCCCC/13C/5O*3/3=O adodddddddddd   3-hydroxy-iso-tridecanoic acid; C13:0
C13={6}_ mva* lip 0222211222223 *OCCCCCC=^XCCCCCCC/3=O addddDDdddddd   tridec-6-enoic acid; C13:1
Myr_ mva* lip 02222222222223 *OCCCCCCCCCCCCCC/3=O addddddddddddd   myristic acid (tetradecanoic acid); C14:0
2HOMyr_ nsu lip 01222222222223 {1,2} *1OCC^XCCCCCCCCCCCC/4O*2/3=O aodddddddddddd   2-hydroxy-tetradecanoic acid; C14:0
3HOMyr_ nsu lip 02122222222223 *1OCCC^XCCCCCCCCCCC/5O*3/3=O adoddddddddddd   3-hydroxy-tetradecanoic acid; C14:0
3oxoMyr_ mva* lip 02022222222223 *OCCCCCCCCCCCCCC/5=O/3=O addddddddddddd   3-oxo-tetradecanoic acid; C14:0
2,3HOiMyr_ nsu lip 01122222222133 *1OCC^XC^XCCCCCCCCCC/14C/5O*3/4O*2/3=O aooddddddddddd   2,3-dihydroxy-iso-tetradecanoic acid; C14:0, R/S-configuration at C3 is unknown
3HOiMyr_ nsu lip 02122222222133 *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O adoddddddddddd   3-hydroxy-iso-tetradecanoic acid; C14:0
3HOC14={c4}_ nsu lip 02122222222223 *1OCCC^XC=^XCCCCCCCCCC/5O*3/3=O adoDDddddddddd   3-hydroxy-tetradec-4Z-enoic acid; C14:1
C14={5}_ mva* lip 02221122222223 *OCCCCC=^XCCCCCCCCC/3=O adddDDdddddddd   tetradec-5-enoic acid; C14:1
C14={6}_ mva* lip 02222112222223 *OCCCCCC=^XCCCCCCCC/3=O addddDDddddddd   tetradec-6-enoic acid; C14:1
C14={7}_ mva* lip 02222211222223 *OCCCCCCC=^XCCCCCCC/3=O adddddDDdddddd   tetradec-7-enoic acid; C14:1
C14={8}_ mva* lip 02222221122223 *OCCCCCCCC=^XCCCCCC/3=O addddddDDddddd   tetradec-8-enoic acid; C14:1
C15_ mva* lip 022222222222223 *OCCCCCCCCCCCCCCC/3=O adddddddddddddd   pentadecanoic acid; C15:0
iC15_ mva* lip 022222222222133 *OCCCCCCCCCCCCCC/15C/3=O adddddddddddddd   iso-pentadecanoic acid; C15:0
aiC15_ mva lip 022222222221233 *OCCCCCCCCCCCC^XCC/14C/3=O adddddddddddddd   anteiso-pentadecanoic acid; C15:0
2HOC15_ nsu lip 012222222222223 *1OCC^XCCCCCCCCCCCCC/4O*3/3=O aoddddddddddddd   2-hydroxy-pentadecanoic acid; C15:0
3HOC15_ nsu lip 021222222222223 *1OCCC^XCCCCCCCCCCCC/5O*3/3=O adodddddddddddd   3-hydroxy-pentadecanoic acid; C15:0
3HOiC15_ nsu lip 021222222222133 *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O adodddddddddddd   3-hydroxy-iso-pentadecanoic acid; C15:0
3,4HOiC15_ nsu lip 021122222222133 *1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O adooddddddddddd   3,4-dihydroxy-iso-pentadecanoic acid; C15:0; R/S-configuration at C4 is unknown
C15={5}_ mva* lip 022211222222223 *OCCCCC=^XCCCCCCCCCC/3=O adddDDddddddddd   pentadec-5-enoic acid; C15:1{5}
C15={6}_ mva* lip 022221122222223 *OCCCCCC=^XCCCCCCCCC/3=O addddDDdddddddd   pentadec-6-enoic acid; C15:1{6}
Pam_ mva* lip 0222222222222223 *OCCCCCCCCCCCCCCCC/3=O addddddddddddddd   palmitic acid (hexadecanoic acid); C16:0
aiPam_ mva lip 0222222222221233 *OCCCCCCCCCCCCC^XCC/15C/3=O addddddddddddddd   anteisopalmitic acid; C16:0
iPam_ mva* lip 0222222222222133 *OCCCCCCCCCCCCCCC/16C/3=O addddddddddddddd   isopalmitic acid; C16:0
dPam_ mva* lip 0222222211222123 *OCCCCCCCCC=^XCCCCCCC/3=O adddddddDDdddddd   palmitoleic acid (hexadecenoic acid); C16:1{9}, E,Z-configuration unknown
cdPam_ mva* lip 0222222211222223 *OCCCCCCCCC=^ZCCCCCCC/3=O adddddddDDdddddd   cis-palmitoleic (hexadecenoic) acid; C16:1{9Z}
2HOPam_ nsu lip 0122222222222223 {1,2} *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O aodddddddddddddd   2-hydroxy-hexadecanoic acid; C16:0
3HOPam_ nsu lip 0212222222222223 *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O adoddddddddddddd   3-hydroxy-hexadecanoic acid; C16:0
15HOPam_ nsu lip 0222222222222213 *1OCCCCCCCCCCCCCCCC/17O*15/3=O adddddddddddddod   15-hydroxy-hexadecanoic acid; C16:0
16HOPam_ nsu* lip 0222222222222222 *1OCCCCCCCCCCCCCCCCO*16/3=O addddddddddddddo   16-hydroxy-hexadecanoic acid; C16:0
15,16HOPam_ nsu lip 0222222222222212 *1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O adddddddddddddoo   15,16-dihydroxy-hexadecanoic acid; C16:0
2,15,16HOPam_ nsu lip 0122222222222212 {1,2} *1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O aoddddddddddddoo   2,15,16-trihydroxy-hexadecanoic acid; C16:0; R/S-configuration at C15 is unknown
Jal_ nsu* lip 0222222222122223 *1OCCCCCCCCCCC^SCCCCC/13O*11/3=O adddddddddoddddd   jalapinolic acid (11S-hydroxy-hexadecanoic acid); C16:0
2b14b1Pam_ mva* lip 0121222222222333 *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O addddddddddddddd   2,4-dimethyl-tetradecanoic acid; C16:0, R,S-configurations unknown
2HOC16={t3}_ nsu lip 0111222222222223 {1,2} *1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O aoDDdddddddddddd   2-hydroxy-trans-3-hexadecenoic acid; C16:1{3E}
C16={5}_ mva* lip 0222112222222223 *OCCCCC=^XCCCCCCCCCCC/3=O adddDDdddddddddd   hexadec-5-enoic acid; C16:1{5}
C16={6}_ mva* lip 0222211222222223 *OCCCCCC=^XCCCCCCCCCC/3=O addddDDddddddddd   hexadec-6-enoic acid; C16:1{6}
C16={11}_ mva* lip 0222222222112223 *OCCCCCCCCCCC=^XCCCCC/3=O adddddddddDDdddd   hexadec-11-enoic acid; C16:1{11}
C16={t2,c9}_ mva* lip 0112222211222223 *OCC=^ECCCCCCC=^ZCCCCCCC/3=O aDDdddddDDdddddd   trans-2-cis-9-hexadecadienoic acid; C16:2{2E,9Z}
C16={?,?}_ mva* lip 0??????????????3 @C16{=,=} a???????????????   hexadecadienoic acid; C16:2, bond positions and E,Z-configurations unknown
C16={t2,t4,c9}_ mva* lip 0111122211222223 *OCC=^ECC=^ECCCCC=^ZCCCCCCC/3=O aDDDDdddDDdddddd   trans-2,4-cis-9-hexadecatrienoic acid; C16:3{2E,4E,9Z}
C16={c7,c10,c13}_ mva* lip 0222221121121123 *OCCCCCCC=^ZCCC=^ZCCC=^ZCCC/3=O adddddDDdDDdDDdd   cis-7,10,13-hexadecatrienoic acid; C16:3{7Z,10Z,13Z}
C16={?,?,?}_ mva* lip 0??????????????3 @C16{=,=,=} a???????????????   hexadecatrienoic acid; C16:3, bond positions and E,Z-configurations unknown
15HOC16={?}_ nsu lip 0?????????????13 @C16{=} a?????????????od   15-hydroxy-hexadecenoic acid; C16:1, bond position and E,Z-configuration unknown
15HOC16={?,?}_ nsu lip 0?????????????13 @C16{=,=} a?????????????od   15-hydroxy-hexadecadienoic acid; C16:2, bond positions and E,Z-configurations unknown
Mar_ mva* lip 02222222222222223 *OCCCCCCCCCCCCCCCCC/3=O adddddddddddddddd   margaric acid (heptadecanoic acid); C17:0
aiMar_ mva lip 02222222222221233 *OCCCCCCCCCCCCCCC^XCC/16C/3=O adddddddddddddddd   anteiso-heptadecanoic acid; C17:0
2HOMar_ nsu lip 01222222222222223 *1OCC^XCCCCCCCCCCCCCCC/4O*3/3=O aoddddddddddddddd   2-hydroxy-margaric acid; C17:0
3HOMar_ nsu lip 02122222222222223 *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O adodddddddddddddd   3-hydroxy-heptadecanoic acid; C17:0
3HOiMar_ nsu lip 02122222222222133 *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O adodddddddddddddd   3-hydroxy-iso-heptadecanoic acid; C17:0
C17={5}_ mva* lip 02221122222222223 *OCCCCC=^XCCCCCCCCCCCC/3=O adddDDddddddddddd   heptadec-5-enoic acid; C17:1{5}
C17={6}_ mva* lip 02222112222222223 *OCCCCCC=^XCCCCCCCCCCC/3=O addddDDdddddddddd   heptadec-6-enoic acid; C17:1{6}
Ste_ mva* lip 022222222222222223 *OCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddd   stearic acid (octadecanoic acid); C18:0
2HOSte_ nsu lip 012222222222222223 {1,2} *1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O aodddddddddddddddd   2-hydroxy-stearic acid; C18:0
3HOSte_ nsu lip 021222222222222223 *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O adoddddddddddddddd   3-hydroxy-stearic acid; C18:0
17HOSte_ nsu lip 022222222222222213 *1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O adddddddddddddddod   17-hydroxy-stearic acid; C18:0
18HOSte_ nsu* lip 022222222222222222 *1OCCCCCCCCCCCCCCCCCC/20O*18/3=O addddddddddddddddo   18-hydroxy-stearic acid; C18:0
9,10,17HOSte_ nsu lip 022222221122222213 *1OCCCCCCCC^XC^XCCCCCCC^XCC/11O*9/12O*10/19O*17/3=O adddddddooddddddod   9,10,17-trihydroxy-stearic acid; C18:0, R/S-configuration at 9,10 unknown
C18={5}_ mva* lip 022211222222222223 *OCCCCC=^XCCCCCCCCCCCCC/3=O adddDDdddddddddddd   octadec-5-enoic acid; C18:1{5}
C18={6}_ mva* lip 022221122222222223 *OCCCCCC=^XCCCCCCCCCCCC/3=O addddDDddddddddddd   octadec-6-enoic acid; C18:1{6}
17HOC18={c9,c12,c15}_ mva lip 022222221121121113 *OCCCCCCCCC=^ZCCC=^ZCCC=^ZCCC/19O*17/3=O adddddddDDdDDdDDod   17-hydroxy-9Z,12Z,15Z-octadecatrienoic acid; C18:3{9Z,12Z,15Z}
17HOC18={?}_ nsu lip 0???????????????13 @C18{=} a???????????????od   17-hydroxy-octadecenoic acid; C18:1, bond position and E,Z-configuration unknown
17HOC18={?,?}_ nsu lip 0???????????????13 @C18{=,=} a???????????????od   17-hydroxy-octadecadienoic acid; C18:2, bond positions and E,Z-configurations unknown
Ole_ mva* lip 022222221122222223 *OCCCCCCCCC=^ZCCCCCCCCC/3=O adddddddDDdddddddd   oleic acid (cis-9-octadecenoic acid); C18:1{9Z}
C18c{9,11}_ mva* lip 022222221212222223 *OCCCCCCCCCCCCCCCCC/12C$11/3=O addddddddddddddddd   cyclo-9,11-octadecanoic acid; C18:c{9}
17HOOle_ nsu lip 022222221122222213 *1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O adddddddDDddddddod   17-hydroxy-cis-9-octadecenoic acid; C18:1{9Z}
18HOOle_ nsu* lip 022222221122222222 *1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O adddddddDDdddddddo   18-hydroxy-cis-9-octadecenoic acid; C18:1{9Z}
Ricn_ nsu* lip 022222221121222223 *1OCCCCCCCCC=^ZCCCCC^RCCCC/14O*12/3=O adddddddDDdodddddd   ricinoleic acid (12-R-hydroxy-cis-9-octadecenoic acid); C18:1{9Z}
C18={t9}_ mva* lip 022222221122222223 *OCCCCCCCCC=^ECCCCCCCCC/3=O/ adddddddDDdddddddd   trans-9-octadecenoic acid; C18:1{9E}
Vac_ mva* lip 022222222211222223 *OCCCCCCCCCCC=^XCCCCCCC/3=O adddddddddDDdddddd   vaccenic acid (11-octadecenoic acid); C18:1{11}
cVac_ mva* lip 022222222211222223 *OCCCCCCCCCCC=^ZCCCCCCC/3=O adddddddddDDdddddd   cis-vaccenic (cis-11-octadecenoic) acid; C18:1{11Z}
Lin_ mva* lip 022222221121122223 *OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/ adddddddDDdDDddddd   linoleic acid (cis,cis-9,12-octadecadienoic acid); C18:2{9Z,12Z}
17HOLin_ mva lip 022222221121122213 *OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/ adddddddDDdDDdddod   17-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid); C18:2{9Z,12Z}
aLnn_ mva* lip 022222221121121123 *OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/ adddddddDDdDDdDDdd   (9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid); C18:3{9,12,15}
gLnn_ mva* lip 022221121121122223 *OCCCCCC=^XCCC=^XCCC=^XCCCCCC/3=O/ addddDDdDDdDDddddd   (6,9,12)-linolenic acid (6,9,12-octadecatrienoic acid); C18:3{6,9,12}
eSte_ mva* lip 022222221111112223 *OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/ adddddddDDDDDDdddd   eleostearic acid (9,11,13-octadecatrienoic acid); C18:3{9,11,13}
C18={?}_ mva* lip 0????????????????3 @C18{=} a?????????????????   octadecenoic acid; C18:1, bond position and E,Z-configuration unknown
C18={t2,t4,t6,c11}_ mva* lip 011111122211222223 *OCC=^ECC=^ECC=^ECCCCC=^ZCCCCCCC/3=O/ aDDDDDDdddDDdddddd   2,4,6-trans-11-cis-octadecatetraenoic acid; C18:4{2E,4E,6E,11Z}
C18={t5,t8,t11,t14}_ mva* lip 022211211211211223 *OCCCCC=^ECCC=^ECCC=^ECCC=^ECCCC/3=O/ adddDDdDDdDDdDDddd   trans-5,8,11,14-octadecatetraenoic acid; C18:4{5E,8E,11E,14E}
C18={?,?,?,?}_ mva* lip 0????????????????3 @C18{=,=,=,=} a?????????????????   octadecatetraenoic acid; C18:4, bond positions and E,Z-configurations unknown
2HOC18={t3}_ nsu lip 011122222222222223 {1,2} *1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O aoDDdddddddddddddd   2-hydroxy-trans-3-octadecenoic acid; C18:1{3E}
C19c{9,11}_ mva* lip 0222222212122222223 *OCCCCCCCCCCCCCCCCCC/12C$11/3=O adddddddddddddddddd   9,11-cyclo-nonadecanoic acid; C19:c{9}
10b1C19_ mva lip 0222222221222222233 *OCCCCCCCCCC^XCCCCCCCC/12C/3=O adddddddddddddddddd   tuberculostearic acid (10-methyl-octadecanoic acid); C19:0
Ach_ mva* lip 02222222222222222223 *OCCCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddddd   arachidic acid (icosanoic acid); C20:0
2HOAch_ nsu lip 01222222222222222223 *1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O aodddddddddddddddddd   2-hydroxy-icosanoic acid; C20:0
3HOAch_ nsu lip 02122222222222222223 *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O adoddddddddddddddddd   3-hydroxy-icosanoic acid; C20:0
d2Ach_ mva* lip 02222221121122222223 *OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O addddddDDdDDdddddddd   8,11-icosadienoic acid; C20:2{8,11}
d3Ach_ mva* lip 02221121121122222223 *OCCCCC=^XCCC=^XCCC=^XCCCCCCCCC/3=O adddDDdDDdDDdddddddd   5,8,11-icosatrienoic acid; 20:3{5,8,11}
d4Ach_ mva* lip 02221121121121122223 *OCCCCC=^XCCC=^XCCC=^XCCC=^XCCCCCC/3=O adddDDdDDdDDdDDddddd   arachidonic acid (5,8,11,14-icosatetraenoic acid); 20:4{5,8,11,14}
9b1Ach_ mva lip 02222222122222222233 *OCCCCCCCCC^XCCCCCCCCCC/11C/3=O addddddddddddddddddd   9-methyl-nonadecanoic acid; C20:0
Beh_ mva* lip 0222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddddddd   behenic acid (docosanoic); C22:0
2HOBeh_ nsu lip 0122222222222222222223 {1,2} *1OCC^XCCCCCCCCCCCCCCCCCCCC/4O*2/3=O aodddddddddddddddddddd   2-hydroxy-docosanoic acid; C22:0
3HOBeh_ nsu lip 0212222222222222222223 *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O adoddddddddddddddddddd   3-hydroxy-docosanoic acid; C22:0
13HOBeh_ nsu lip 0222222222221222222223 *1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O adddddddddddoddddddddd   13-hydroxy-docosanoic acid; C22:0
2b14b1C22={t2}_ mva lip 0011222222222222222333 *OCC=^ECC^XCCCCCCCCCCCCCCCC/6C/4C/3=O aDDddddddddddddddddddd   2,4-dimethyl-docos-2Z-enoic acid; C22:1, can be R or S on C4
2b14b1C22={2}_ mva lip 0011222222222222222333 *OCC=^XCC^XCCCCCCCCCCCCCCCC/6C/4C/3=O aDDddddddddddddddddddd   2,4-dimethyl-docos-2-enoic acid; C22:1, can be R or S on C4; E,Z-configuration unknown
C23={c14}_ mva* lip 02222222222221122222223 *OCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O addddddddddddDDdddddddd   cis-14-tricosenoic acid; C23:1{14Z}
Lig_ mva* lip 022222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddddddddd   lignoceric acid (tetracosanoic acid); C24:0
2HOLig_ nsu lip 012222222222222222222223 {1,2} *1OCC^XCCCCCCCCCCCCCCCCCCCCCC/4O*2/3=O aodddddddddddddddddddddd   2-hydroxy-tetracosanoic acid; C24:0
Ner_ mva* lip 022222222222221122222223 *OCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O adddddddddddddDDdddddddd   nervonic acid (cis-15-tetracosenoic acid); C24:1{15Z}
2HOC25_ nsu lip 0122222222222222222222223 *1OCC^XCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O aoddddddddddddddddddddddd   2-hydroxy-pentacosanoic acid; C25:0
C25={c16}_ mva* lip 0222222222222221122222223 *OCCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O addddddddddddddDDdddddddd   cis-16-pentacosenoic acid; C25:1{16Z}
Crt_ mva* lip 02222222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddddddddddd   cerotic acid (hexacosanoic acid); C26:0
2HOCrt_ nsu lip 01222222222222222222222223 *1OCC^XCCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O aodddddddddddddddddddddddd   2-hydroxy-hexacosanoic acid; C26:0
3HOCrt_ nsu lip 02122222222222222222222223 *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O adoddddddddddddddddddddddd   3-hydroxy-hexacosanoic acid; C26:0
Ccr_ mva* lip 022222222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O adddddddddddddddddddddddddd   carboceric acid (heptacosanoic acid); C27:0
Phthi_ mva* lip 001121222222222222222223333 *OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O aDDdddddddddddddddddddddddd   +C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid); C27:1{2}
Mon_ mva* lip 0222222222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddddddddddddd   montanic acid (octacosanoic acid); C28:0
3HOMon_ nsu lip 0212222222222222222222222223 *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O adoddddddddddddddddddddddddd   3-hydroxy-octacosanoic acid; C28:0
27HOMon_ nsu lip 0222222222222222222222222213 *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O adddddddddddddddddddddddddod   27-hydroxy-octacosanoic acid; C28:0
27oxoMon_ nsu* lip 0222222222222222222222222203 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O adddddddddddddddddddddddddxd   27-oxo-octacosanoic acid; C28:0
Mel_ mva* lip 022222222222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddddddddddddddd   melissic acid (triacontanoic acid); C30:0
Mycolic_ nsu* lip 01112222222222222222222222222233 *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O adoddddddddddddddddddddddddddddd   mycolic acid (class: 2-tetradecyl-3-hydroxy-derivatives of fatty acids); code for C32
Lacceroic_ mva* lip 02222222222222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddddddddddddddddd   lacceroic acid (dotriacontanoic acid); C32:0
3HOC32={19}_ nsu lip 02122222222222222211222222222223 *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O adodddddddddddddddDDdddddddddddd   3-hydroxy-dotriacont-19-enoic acid; C32:1
Psyllic_ mva* lip 022222222222222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O adddddddddddddddddddddddddddddddd   psyllic acid (tritriacontanoic acid); C33:0
Geddic_ mva* lip 0222222222222222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O addddddddddddddddddddddddddddddddd   geddic acid (tetratriacontanoic acid); C34:0
Ceroplastic_ mva* lip 02222222222222222222222222222222223 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O adddddddddddddddddddddddddddddddddd   ceroplastic acid (pentatriacontanoic acid); C35:0
Gc_ nsu* lip 02 *1OCCO*2/3=O ao   glycolic acid (2-hydroxyacetic acid)
3HOPro_ nsu* lip 022 *1OCCCO*3/3=O ado   beta-lactic acid (3-hydroxypropanoic acid)
Gro_A nsu lip 012 {1,2} A2h aoo   glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac
Lac_ nsu lip 013 {1,2} *1OCC^XO*2/4C/3=O aod   lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac
Hm_ nsu*   2 *OCO* o   hydroxymethyl substituent (formic acetal; added for compatibility)
Pyr_ nsu   003 {2} *OC^XO*/3CO/6=O/3C aAd   pyruvic acetal (2-oxopropanoic acid acetal); substituent: 1-carboxyethylidene
Et_N nsu*   22 *1OCCN*2 on   2-aminoethanol (ethanolamine)
Aep_ nsu*   022 *1OPCCN*3/3O/3=O adn   2-amino-ethylphosphonic acid
Cho_ nsu*   22? *OCCNC/5C/5C odx   choline (2-(trimethylammonio)ethanol)
Tau_ nsu* pep 022 {1} *1OSCCN*3/3=O/3=O adn   taurine (2-aminoethanesulfonic acid)
CetEt_N nsu   22130 {1,5} *1OCCNC^XCO*3/7=O/6C oxnda   2-(1-carboxyethylamino)ethanol [N-(2-hydroxyethyl)alanine]; alternative WURCS A2m_2*NCCO
2HOBut_ nsu lip 0123 {1,2} *1OCC^XCC/4O*2/3=O aodd   2-hydroxybutanoic acid
3HOBut_ nsu lip 0213 *1OCCC^XC/5O*3/3=O adod   3-hydroxybutanoic acid; D-3HO-butyric = (3R)-3HO-butyric
4HOBut_ nsu* lip 0222 *1OCCCCO*4/3=O addo   4-hydroxybutanoic acid
2,4HOBut_ nsu lip 0122 {1,2} *1OCC^XCCO*4/4O*2/3=O aodo   2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid)
3,4HOBut_ nsu lip 0212 *1OCCC^XCO*4/5O*3/3=O adoo   3,4-dihydroxybutanoic acid
3,5HOHex_ nsu* lip 021213 *1OCCC^XCC^XC/7O*5/5O*3/3=O adodod   3,5-dihydroxyhexanoic acid; general
SS3,5HOHex_ nsu* lip 021213 *1OCCC^SCC^SC/7O*5/5O*3/3=O adodod   3S,5S-dihydroxyhexanoic acid (enantiomer: XRR3,5HOHex_ )
phCer_-ol nsu*   222222222222222221212222112333 @phthioceranol oddddddddddddddddododddddodddo   phthioceranol; HOCH2-(CH2)16-CHOH-CH2-CHOH-(CH2)4-CH(CH3)-CH(OCH3)-Et (enantiomer: - )
Sph_ nsu* sph   *1OCC^SC^RC=^ECCCCCCCCCC<Q>/5O*3/4N*2 <ANY> any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine) (enantiomer: - )
SphC16_ nsu* sph 2111122222222223 *1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*2 onoDDddddddddddd   hexadecasphingosine; hexadecasphingenine (2S,3R,4E-2-amino-4-hexadecene-1,3-diol) (4E-hexadecasphingenine) (enantiomer: - )
SphC18_ nsu* sph 211112222222222223 *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2 onoDDddddddddddddd   sphingosine; sphingenine (2S,3R,4E-2-amino-4-octadecene-1,3-diol) (4E-sphingenine) (enantiomer: - )
SphC20_ nsu* sph 21111222222222222223 *1OCC^SC^RC=^ECCCCCCCCCCCCCCCC/5O*3/4N*2 onoDDddddddddddddddd   icosasphingosine; icosasphingenine (2S,3R,4E-2-amino-4-icosadecene-1,3-diol) (4E-icosasphingenine) (enantiomer: - )
SphC22_ nsu* sph 2111122222222222222223 *1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*2 onoDDddddddddddddddddd   sphingosine C22; sphingenine C22 (enantiomer: - )
cis-Sph_ nsu* sph   *1OCC^SC^RC=^ZCCCCCCCCCC<Q>/5O*3/4N*2 <ANY> any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine) (enantiomer: - )
cis-SphC16_ nsu* sph 2111122222222223 *1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*2 onoDDddddddddddd   cis-hexadecasphingosine; cis-hexadecasphingenine (2S,3R,4Z-2-amino-4-hexadecene-1,3-diol) (4Z-hexadecasphingenine) (enantiomer: - )
cis-SphC18_ nsu* sph 211112222222222223 *1OCC^SC^RC=^ZCCCCCCCCCCCCCC/5O*3/4N*2 onoDDddddddddddddd   cis-sphingosine; cis-sphingenine (2S,3R,4Z-2-amino-4-octadecene-1,3-diol) (4Z-sphingenine) (enantiomer: - )
cis-SphC20_ nsu* sph 21111222222222222223 *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*2 onoDDddddddddddddddd   cis-icosasphingosine; cis-icosasphingenine (2S,3R,4Z-2-amino-4-icosadecene-1,3-diol) (4Z-icosasphingenine) (enantiomer: - )
cis-SphC22_ nsu* sph 2111122222222222222223 *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*2 onoDDddddddddddddddddd   cis-sphingosine C22; cis-sphingenine C22 (enantiomer: - )
phSph_ nsu* sph   *1OCC^SC^SC^RCCCCCCCCCC<Q>/6O*4/5O*3/4N*2 <ANY> any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol) (enantiomer: - )
phSphC16_ nsu* sph 2111222222222223 *1OCC^SC^SC^RCCCCCCCCCCCC/6O*4/5O*3/4N*2 onoodddddddddddd   hexadecaphytosphingosine; hexadecaphytosphinganine (2S,3S,4R-2-amino-hexadecane-1,3,4-triol) (enantiomer: - )
phSphC18_ nsu* sph 211122222222222223 *1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 onoodddddddddddddd   phytosphingosine; phytosphinganine (2S,3S,4R-2-amino-octadecane-1,3,4-triol) (enantiomer: - )
phSphC20_ nsu* sph 21112222222222222223 *1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 onoodddddddddddddddd   icosasphingosine; icosaphytosphinganine (2S,3S,4R-2-amino-icosadecane-1,3,4-triol) (enantiomer: - )
phSphC22_ nsu* sph 2111222222222222222223 *1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 onoodddddddddddddddddd   phytosphingosine C22; phytosphinganine C22 (enantiomer: - )
Sphn_ nsu* sph   *1OCC^SC^RCCCCCCCCCCC<Q>/5O*3/4N*2 <ANY> any sphinganine (D-erythro- or D-threo-2-amino-1,3-diol C14-24) (enantiomer: - )
SRSphnC16_ nsu* sph 2112222222222223 *1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*2 onoddddddddddddd   SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol) (enantiomer: XRSSphnC16_ )
SRSphnC18_ nsu* sph 211222222222222223 *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2 onoddddddddddddddd   SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol) (enantiomer: XRSSphnC18_ )
SRSphnC20_ nsu* sph 21122222222222222223 *1OCC^SC^RCCCCCCCCCCCCCCCCC/5O*3/4N*2 onoddddddddddddddddd   SR-icosasphinganine (D-erythro-2-amino-1,3-icosanediol) (enantiomer: XRSSphnC20_ )
SRSphnC22_ nsu* sph 2112222222222222222223 *1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*2 onoddddddddddddddddddd   SR-sphinganine C22 (enantiomer: XRSSphnC22_ )
RRSphnC16_ nsu* sph 2112222222222223 *1OCC^RC^RCCCCCCCCCCCCC/5O*3/4N*2 onoddddddddddddd   RR-hexadecasphynganine (D-threo-2-amino-1,3-hexadecanediol) (enantiomer: XSSSphnC16_ )
RRSphnC18_ nsu* sph 211222222222222223 *1OCC^RC^RCCCCCCCCCCCCCCC/5O*3/4N*2 onoddddddddddddddd   RR-sphinganine (D-threo-2-amino-1,3-octadecanediol) (enantiomer: XSSSphnC18_ )
RRSphnC20_ nsu* sph 21122222222222222223 *1OCC^RC^RCCCCCCCCCCCCCCCCC/5O*3/4N*2 onoddddddddddddddddd   RR-icosasphinganine (D-threo-2-amino-1,3-icosanediol) (enantiomer: XSSSphnC20_ )
RRSphnC22_ nsu* sph 2112222222222222222223 *1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*2 onoddddddddddddddddddd   RR-sphinganine C22 (enantiomer: XSSSphnC22_ )
Sphd_ nsu* sph   *1OCC^SC^RC=^ECCCC=^ECCCCCC<Q>/5O*3/4N*2 <ANY> any 4E,8E-sphingadienine (enantiomer: - )
SR9b1SphdC19_ nsu* sph 2111122102222222233 *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 onoDDddDDdddddddddd   (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18 (enantiomer: - )
9b1SphdC19_ nsu* sph 2111122102222222233 *1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 onoDDddDDdddddddddd   (4E,8E)-9-methyl-4,8-sphingadienine-C18; S/R-configuration is unknown (enantiomer: - )
Spht_ nsu* sph   *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC<Q>/5O*3/4N*2 <ANY> any 4E,8E,10E-sphingatrienine (enantiomer: - )
P_ nsu*   0 {0} *OPO*/3O/3=O a   phosphoric acid
S_ nsu*   0 {0} *OSO*/3=O/3=O a   sulfuric acid
Mal_ nsu*   020 {1,3} *OCCCO*/5=O/3=O ada   malonic acid (HOOC-CH2-COOH)
Suc_ nsu*   0220 {1,4} *OCCCCO*/6=O/3=O adda   succinic acid (HOOC-CH2-CH2-COOH)
2HOSuc_ nsu   0120 {1,2,4} *1OCC^XCCO*4/6=O/4O*2/3=O aoda   malic acid (2-hydroxysuccinic acid); (2R)-2HO-succinic = D-malic
Glt_ nsu*   02220 {1,5} *OCCCCCO*/7=O/3=O addda   glutaric acid (HOOC-CH2-CH2-CH2-COOH)
2HOGlt_ nsu   01220 {1,2,5} *1OCC^XCCCO*5/7=O/4O*2/3=O aodda   2-hydroxyglutaric acid
3HO3MeGlt_ nsu   020203 {1,5} *1OCCC^XCCO*5/7=O/5C/5O*3/3=O adodad   3-hydroxy-3-methylglutaric acid
Gly_ nsu* pep 02 {1,2} Ah_2*N an   glycine
Ala_ nsu pep 013 {1,2} A2m_2*N and   alanine
Abu_ nsu pep 0123 {1,2} A2dm_2*N andd   aminobutyric acid
Aib_ nsu* pep 0033 {1,2} Admm_2*N andd   aminoisobutyric acid
Ser_ nsu pep 012 {1,2} A2h_2*N ano   serine
HSer_ nsu pep 0122 {1,2} A2dh_2*N ando   homoserine
Thr_ nsu pep 0113 {1,2} A21m_2*N anod   threonine (2S,3R)
aThr_ nsu pep 0113 {1,2} A22m_2*N anod   allothreonine (2S,3S)
Arg_ nsu pep 0122201 {1,2,7} A2dddh_2*N_5*1NCN*2/3=N andddNN   arginine
Asp_ nsu pep 0120 {1,2,4} A2dA_2*N anda   aspartic acid
Asn_ nsu pep 0120 {1,2,4} A2dA_2*N_4*N andN   asparagine
Glu_ nsu pep 01220 {1,2,5} A2ddA_2*N andda   glutamic acid
Gln_ nsu pep 01220 {1,2,5} A2ddA_2*N_5*N anddN   glutamine
iGln_ nsu pep 02210 {1,4,5} Add2A_4*N_5*N addnn   isoglutamine
His_ nsu pep 012011 {1,2} A2d_2*N_3*C(C^ZCNC^ZN$3) andxxx   histidine
Pro_ nsu pep 01222 {1} A2ddh_2-5*N* anddx   proline
Hyp_ nsu pep 01212 {1} A2dxh_2-5*N* andox   hydroxyproline (two isomers)
Orn_ nsu pep 01222 {1,2,5} A2ddh_2*N_5*N anddn   ornithine
Lys_ nsu pep 012222 {1,2,6} A2dddh_2*N_6*N andddn   lysine
Leu_ nsu pep 012133 {1,2} A2ddm_2*N_4*C andddd   leucine
Ile_ nsu pep 011233 {1,2} A2ddm_2*N_3*C andddd   isoleucine
Nle_ nsu pep 012223 {1,2} A2dddm_2*N andddd   norleucine
Cys_ nsu pep 012 {1,2} A2h_2*N_3*S anh   cysteine
Hcy_ nsu pep 0122 {1,2} A2dh_2*N_4*S andh   homocysteine
Sec_ nsu pep 012 {1,2} A2h_2*N_3*Se anh   selenocysteine
Val_ nsu pep 01133 {1,2} A2dm_2*N_3*C anddd   valine
Iva_ nsu pep 00233 {1,2} A2dm_2*N_2*C anddd   isovaline (a-methyl-aminobutyric acid)
Nva_ nsu pep 01223 {1,2} A2ddm_2*N anddd   norvaline
Tyr_ nsu pep 012011011 {1,2} A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O andDDDODD   tyrosine
Phe_ nsu pep 012011111 {1,2} A2_2*N_2*C(CC^ZCC^ZCC^Z$3) andDDDDDD   phenylalanine
Met_ nsu pep 01223 {1,2} A2dh_2*N_4*SC andxx   methionine
Trp_ nsu pep 01201001111 {1,2} A2_2*N_2*C(CC^ZCC^ZCC^ZC$4/5NC$3) andDNDDDDDD   tryptophan
Ply_ nsu pep 012222011213 {1,2} A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O andddnxdddxd   pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine)
RR3HO3MePro_-5-oxo nsu*   010203 {1} A26dA_2-5*N*_3*C anodxd   (2R,3R)-3-hydroxy-3-methyl-5-oxoproline (enantiomer: XSS3HO3MePro_-5-oxo )
3HO2,3MePro_-5-oxo nsu   0002033 {1} AaXdA-2x_2-5*N*_2*C_3*C anodxdd   3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown)
3,4HO1,3MePro_-5-oxo nsu   0101033 {1} AxXxA_2-5*N*/2C_3*C anooxdd   3,4-dihydroxy-N,3-dimethyl-5-oxoproline
2,4HO3,3,4MePro_-5-oxo nsu   00000333 {1} AxCXA-2x_2-5*N*_3*C_3*C_4*C aodoxddd   2,4-dihydroxy-3,3,4-trimethyl-5-oxoproline
Pro_-5-oxo nsu   01220 {1} AxddA_2-5*N* anddx   5-oxoprolin (pyroglutamic acid, pidolic acid); D or L
PmN2_ nsu* pep 0122210 {1,7} A2ddd2A_2*N_6*N andddna   diaminopimelic acid (HOOC-(R)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) (enantiomer: XSSPmN2_ )
mPmN2_ nsu* pep 0122210 {1,7} A2ddd1A_2*N_6*N andddna   meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) (enantiomer: XmPmN2_ )
SRCetLys_ nsu* pep 012222013 {1,2,7} A1dddh_2*N_6*NC^RCO/4=O/3C andddnaxd   (2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) (enantiomer: XRSCetLys_ )
SSCetLys_ nsu* pep 012222013 {1,2,7} A1dddh_2*N_6*NC^RCO/4=O/3C andddnaxd   (2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) (enantiomer: XRRCetLys_ )
RSCetLys_ nsu* pep 012222013 {1,2,7} A2dddh_2*N_6*NC^RCO/4=O/3C andddnaxd   (2R,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) (enantiomer: XSRCetLys_ )
RRCetLys_ nsu* pep 012222013 {1,2,7} A2dddh_2*N_6*NC^RCO/4=O/3C andddnaxd   (2R,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) (enantiomer: XSSCetLys_ )
nucA_ nsu*   1111210001 {3} a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O   xooxoDDDND adenosine (A, bDRibf + 6-aminopurine) (enantiomer: - )
nucdA_ nsu*   1211210001 {3} ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O   xdoxoDDDND deoxyadenosine (dA, bD2dRibf + 6-aminopurine) (enantiomer: - )
nucG_ nsu*   1111200001 {3} a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O   xooxoNDDxD guanosine (G, bDRibf + 2-amino-6-hydroxypurine) (enantiomer: - )
nucdG_ nsu*   1211200001 {3} ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O   xdoxoNDDxD deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine) (enantiomer: - )
nucT_ nsu*   1111200113 {3} a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O   xooxoxxDDd thymidine (T, bDRibf + 5-methyluracil) (enantiomer: - )
nucdT_ nsu*   1211200013 {3} ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O   xdoxoxxDDd deoxythymidine (dT, bD2dRibf + 5-methyluracil) (enantiomer: - )
nucC_ nsu*   111120011 {3} a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O   xooxoxNDD cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one) (enantiomer: - )
nucdC_ nsu*   121120011 {3} ad22h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O   xdoxoxNDD deoxycytidine (dC, bD2dRibf + 4-amino-1H-pyrimidine-2-one) (enantiomer: - )
nucU_ nsu*   111120011 {3} a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O   xooxoxxDD uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine) (enantiomer: - )
nucdU_ nsu*   121120011 {3} ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O   xdoxoxxDD deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine) (enantiomer: - )

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