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Jia ZH, Koike K, Nikaido T
Major triterpenoid saponins from saponaria officinalis
Journal of Natural Products 61(11) (1998)
1368-1373
|
b-D-Xylp-(1-3)-+
|
b-D-Galp-(1-2)-b-D-GlcpA-(1-3)-+
|
b-D-Xylp-(1-3)-b-D-Quip4Ac-(1-4)-+ |
| |
b-D-Xylp-(1-3)-b-D-Xylp-(1-4)-a-L-Rhap-(1-2)-b-D-Fucp-(1-28)-Subst
Subst = quillaic acid = SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12 |
Show graphically |
Saponaria officinalis
(NCBI TaxID 3572,
species name lookup)
Taxonomic group: plant / Streptophyta
(Phylum: Streptophyta)
Organ / tissue: whole plant
The structure was elucidated in this paperNCBI PubMed ID: 9834154Publication DOI: 10.1021/np980167uJournal NLM ID: 7906882Publisher: American Society of Pharmacognosy
Correspondence: Nikaido T <nikaido
phar.toho-u.ac.jp>
Institutions: Department of Pharmacognosy, School of Pharmaceutical Sciences, Toho University, Chiba, Japan
Two major triterpenoid saponins, named saponariosides A and B, were isolated from the whole plants of Saponaria officinalis and were respectively defined to be 3-O-beta-D-galactopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)]-be ta-D-glucuronopyranosyl quillaic acid 28-O-beta-D-xylopyranosyl-(1-->3)-beta-D-xylopyranosyl-(1-->4)-alpha- L-rhamnopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)-beta-D-4-O-ac etylquinovopyranosyl-(1-->4)]-beta-D-fucopyranoside (1); 3-O-beta-D-galactopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)]-be ta-D-glucuronopyranosyl quillaic acid 28-O-beta-D-xylopyranosyl-(1-->3)-beta-D-xylopyranosyl-(1-->4)-alpha- L-rhamnopyranosyl-(1-->2)-[beta-D-4-O-acetylquinovopyranosyl-(1-->4)] -beta-D-fucopyranoside (2). Their structures were established on the basis of extensive NMR (DEPT, DQF-COSY, HOHAHA, HETCOR, HMBC, and NOESY) and MS studies as well as chemical degradation.
saponins, Saponaria officinalis, saponarioside
Structure type: oligomer ; 1831.7649 [M-H]-
C
82H
128O
45Location inside paper: Chart 1, compound 1, table 1, table 2
Trivial name: saponarioside A
Compound class: triterpenoid glycoside
Contained glycoepitopes: IEDB_114701,IEDB_115136,IEDB_136044,IEDB_136105,IEDB_137472,IEDB_140630,IEDB_141794,IEDB_142489,IEDB_149135,IEDB_167188,IEDB_174332,IEDB_190606,IEDB_225177,IEDB_423153,IEDB_885823,SB_165,SB_166,SB_187,SB_195,SB_7,SB_86,SB_88
Methods: 13C NMR, 1H NMR, IR, TLC, acid hydrolysis, ESI-MS/MS, HPLC, alkaline hydrolysis, extraction, optical rotation measurement, melting point determination, HMBC, DEPT, NOESY, HOHAHA, HR-FAB-MS, HETCOR, 2D NMR, DQF-COYS
Related record ID(s): 61469, 61470
NCBI Taxonomy refs (TaxIDs): 3572
Show glycosyltransferases
NMR conditions: in C5D5N
[as TSV]
13C NMR data:
Linkage Residue C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C28 C29 C30
3,2 bDGalp 104.2 73.7 75.4 70.2 76.7 61.7
3,3 bDXylp 104.9 75.2 78.5 70.7 67.3
3 bDGlcpA 103.8 78.4 86.1 71.4 77.3 172.0
28,2,4,3 bDXylp 105.8 75.1 78.1 70.8 67.3
28,2,4 bDXylp 106.2 75.3 87.2 68.9 66.8
28,2 aLRhap 100.9 71.7 72.4 83.7 68.3 18.5
28,4,3 bDXylp 106.9 75.7 78.3 70.9 67.5
28,4,4 Ac 170.2 21.1
28,4 bDQuip 105.5 75.0 84.7 74.2 70.4 17.8
28 bDFucp 94.4 73.9 76.6 83.3 71.4 17.0
Subst 38.1 25.3 84.4 55.1 48.8 20.6 32.8 40.3 46.9 36.3 23.7 122.2 144.4 42.1 ? 74.1 49.3 41.6 47.4 30.7 35.9 32.0 210.2 11.1 15.8 17.4 27.0 175.9 33.2 24.5
1H NMR data:
Linkage Residue H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30
3,2 bDGalp 5.55 4.46 4.14 4.55 3.93 4.36-4.51
3,3 bDXylp 5.32 3.95 4.10 4.10 3.64-4.24
3 bDGlcpA 4.89 4.32 4.25 4.42 4.47 -
28,2,4,3 bDXylp 5.13 4.02 4.09 4.14 3.63-4.24
28,2,4 bDXylp 5.13 3.94 3.97 3.98 3.40-4.13
28,2 aLRhap 6.29 4.68 4.60 4.32 4.35 1.53
28,4,3 bDXylp 4.99 3.91 4.12 4.12 3.65-4.28
28,4,4 Ac - 2.16
28,4 bDQuip 4.9 3.99 4.08 5.08 3.66 1.26
28 bDFucp 5.93 4.50 4.17 3.95 3.91 1.48
Subst ? ? 4.02 - ? ? ? - ? - ? 5.54 - - ? 5.14 - 3.36 2.72 - ? ? 9.91 1.44 0.81 1.03 1.73 - 0.94 0.97
1H/13C HSQC data:
Linkage Residue C1/H1 C2/H2 C3/H3 C4/H4 C5/H5 C6/H6 C7/H7 C8/H8 C9/H9 C10/H10 C11/H11 C12/H12 C13/H13 C14/H14 C15/H15 C16/H16 C17/H17 C18/H18 C19/H19 C20/H20 C21/H21 C22/H22 C23/H23 C24/H24 C25/H25 C26/H26 C27/H27 C28/H28 C29/H29 C30/H30
3,2 bDGalp 104.2/5.55 73.7/4.46 75.4/4.14 70.2/4.55 76.7/3.93 61.7/4.36-4.51
3,3 bDXylp 104.9/5.32 75.2/3.95 78.5/4.10 70.7/4.10 67.3/3.64-4.24
3 bDGlcpA 103.8/4.89 78.4/4.32 86.1/4.25 71.4/4.42 77.3/4.47
28,2,4,3 bDXylp 105.8/5.13 75.1/4.02 78.1/4.09 70.8/4.14 67.3/3.63-4.24
28,2,4 bDXylp 106.2/5.13 75.3/3.94 87.2/3.97 68.9/3.98 66.8/3.40-4.13
28,2 aLRhap 100.9/6.29 71.7/4.68 72.4/4.60 83.7/4.32 68.3/4.35 18.5/1.53
28,4,3 bDXylp 106.9/4.99 75.7/3.91 78.3/4.12 70.9/4.12 67.5/3.65-4.28
28,4,4 Ac 21.1/2.16
28,4 bDQuip 105.5/4.9 75.0/3.99 84.7/4.08 74.2/5.08 70.4/3.66 17.8/1.26
28 bDFucp 94.4/5.93 73.9/4.50 76.6/4.17 83.3/3.95 71.4/3.91 17.0/1.48
Subst 38.1/? 25.3/? 84.4/4.02 48.8/? 20.6/? 32.8/? 46.9/? 23.7/? 122.2/5.54 ?/? 74.1/5.14 41.6/3.36 47.4/2.72 35.9/? 32.0/? 210.2/9.91 11.1/1.44 15.8/0.81 17.4/1.03 27.0/1.73 33.2/0.94 24.5/0.97
1H NMR data:
| Linkage | Residue | H1 | H2 | H3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | H25 | H26 | H27 | H28 | H29 | H30 |
|---|
| 3,2 | bDGalp | 5.55 | 4.46 | 4.14 | 4.55 | 3.93 | 4.36
4.51 | |
| 3,3 | bDXylp | 5.32 | 3.95 | 4.10 | 4.10 | 3.64
4.24 | |
| 3 | bDGlcpA | 4.89 | 4.32 | 4.25 | 4.42 | 4.47 |
| |
| 28,2,4,3 | bDXylp | 5.13 | 4.02 | 4.09 | 4.14 | 3.63
4.24 | |
| 28,2,4 | bDXylp | 5.13 | 3.94 | 3.97 | 3.98 | 3.40
4.13 | |
| 28,2 | aLRhap | 6.29 | 4.68 | 4.60 | 4.32 | 4.35 | 1.53 | |
| 28,4,3 | bDXylp | 4.99 | 3.91 | 4.12 | 4.12 | 3.65
4.28 | |
| 28,4,4 | Ac |
| 2.16 | |
| 28,4 | bDQuip | 4.9 | 3.99 | 4.08 | 5.08 | 3.66 | 1.26 | |
| 28 | bDFucp | 5.93 | 4.50 | 4.17 | 3.95 | 3.91 | 1.48 | |
| | Subst | ? | ? | 4.02 |
| ? | ? | ? |
| ? |
| ? | 5.54 |
|
| ? | 5.14 |
| 3.36 | 2.72 |
| ? | ? | 9.91 | 1.44 | 0.81 | 1.03 | 1.73 |
| 0.94 | 0.97 |
|
13C NMR data:
| Linkage | Residue | C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | C15 | C16 | C17 | C18 | C19 | C20 | C21 | C22 | C23 | C24 | C25 | C26 | C27 | C28 | C29 | C30 |
|---|
| 3,2 | bDGalp | 104.2 | 73.7 | 75.4 | 70.2 | 76.7 | 61.7 | |
| 3,3 | bDXylp | 104.9 | 75.2 | 78.5 | 70.7 | 67.3 | |
| 3 | bDGlcpA | 103.8 | 78.4 | 86.1 | 71.4 | 77.3 | 172.0 | |
| 28,2,4,3 | bDXylp | 105.8 | 75.1 | 78.1 | 70.8 | 67.3 | |
| 28,2,4 | bDXylp | 106.2 | 75.3 | 87.2 | 68.9 | 66.8 | |
| 28,2 | aLRhap | 100.9 | 71.7 | 72.4 | 83.7 | 68.3 | 18.5 | |
| 28,4,3 | bDXylp | 106.9 | 75.7 | 78.3 | 70.9 | 67.5 | |
| 28,4,4 | Ac | 170.2 | 21.1 | |
| 28,4 | bDQuip | 105.5 | 75.0 | 84.7 | 74.2 | 70.4 | 17.8 | |
| 28 | bDFucp | 94.4 | 73.9 | 76.6 | 83.3 | 71.4 | 17.0 | |
| | Subst | 38.1 | 25.3 | 84.4 | 55.1 | 48.8 | 20.6 | 32.8 | 40.3 | 46.9 | 36.3 | 23.7 | 122.2 | 144.4 | 42.1 | ? | 74.1 | 49.3 | 41.6 | 47.4 | 30.7 | 35.9 | 32.0 | 210.2 | 11.1 | 15.8 | 17.4 | 27.0 | 175.9 | 33.2 | 24.5 |
|
The spectrum also has 1 signal at unknown position (not plotted). |
There is only one chemically distinct structure:
Expand this record
Collapse this record
Jia ZH, Koike K, Nikaido T
Major triterpenoid saponins from saponaria officinalis
Journal of Natural Products 61(11) (1998)
1368-1373
|
b-D-Xylp-(1-3)-+
|
b-D-Galp-(1-2)-b-D-GlcpA-(1-3)-Subst
Subst = quillaic acid = SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12 |
Show graphically |
Saponaria officinalis
(NCBI TaxID 3572,
species name lookup)
Taxonomic group: plant / Streptophyta
(Phylum: Streptophyta)
Organ / tissue: whole plant
The structure was elucidated in this paperNCBI PubMed ID: 9834154Publication DOI: 10.1021/np980167uJournal NLM ID: 7906882Publisher: American Society of Pharmacognosy
Correspondence: Nikaido T <nikaido
phar.toho-u.ac.jp>
Institutions: Department of Pharmacognosy, School of Pharmaceutical Sciences, Toho University, Chiba, Japan
Two major triterpenoid saponins, named saponariosides A and B, were isolated from the whole plants of Saponaria officinalis and were respectively defined to be 3-O-beta-D-galactopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)]-be ta-D-glucuronopyranosyl quillaic acid 28-O-beta-D-xylopyranosyl-(1-->3)-beta-D-xylopyranosyl-(1-->4)-alpha- L-rhamnopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)-beta-D-4-O-ac etylquinovopyranosyl-(1-->4)]-beta-D-fucopyranoside (1); 3-O-beta-D-galactopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)]-be ta-D-glucuronopyranosyl quillaic acid 28-O-beta-D-xylopyranosyl-(1-->3)-beta-D-xylopyranosyl-(1-->4)-alpha- L-rhamnopyranosyl-(1-->2)-[beta-D-4-O-acetylquinovopyranosyl-(1-->4)] -beta-D-fucopyranoside (2). Their structures were established on the basis of extensive NMR (DEPT, DQF-COSY, HOHAHA, HETCOR, HMBC, and NOESY) and MS studies as well as chemical degradation.
saponins, Saponaria officinalis, saponarioside
Structure type: oligomer ; 1831.7649 [M-H]-
Location inside paper: Chart 2, compound 1a, table 1, table 2
Compound class: triterpenoid glycoside
Contained glycoepitopes: IEDB_114701,IEDB_115136,IEDB_136044,IEDB_137472,IEDB_140630,IEDB_141794,IEDB_167188,IEDB_174332,IEDB_190606,IEDB_423153,SB_165,SB_166,SB_187,SB_195,SB_7,SB_88
Methods: 13C NMR, 1H NMR, IR, TLC, acid hydrolysis, ESI-MS/MS, HPLC, alkaline hydrolysis, extraction, optical rotation measurement, melting point determination, HMBC, DEPT, NOESY, HOHAHA, HR-FAB-MS, HETCOR, 2D NMR, DQF-COYS
Comments, role: product of alkaline hydrolysis of ID: 61468
Related record ID(s): 61468, 61470
NCBI Taxonomy refs (TaxIDs): 3572
Show glycosyltransferases
NMR conditions: in C5D5N
[as TSV]
13C NMR data:
Linkage Residue C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C28 C29 C30
3,2 bDGalp 104.2 73.7 75.4 70.2 76.7 61.7
3,3 bDXylp 104.9 75.2 78.5 70.7 67.3
3 bDGlcpA 103.8 78.6 86.0 71.3 77.2 171.7
Subst 38.0 25.1 84.3 55.1 48.5 20.4 32.7 40.1 46.9 36.2 23.7 122.0 145.1 42.1 ? 74.6 48.8 41.4 47.2 31.0 36.2 32.7 209.7 10.9 15.6 17.3 27.1 179.9 33.3 24.7
1H NMR data:
Linkage Residue H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30
3,2 bDGalp 5.54 4.45 4.15 4.56 4.03 4.44-4.50
3,3 bDXylp 5.31 3.95 4.09 4.09 3.64-4.23
3 bDGlcpA 4.91 4.35 4.27 4.45 4.52 -
Subst ? ? 4.09 - ? ? ? - ? - ? 5.60 - - ? 5.22 - 3.59 2.82 - ? ? 9.92 1.41 0.82 1.18 1.82 - 0.97 1.06
1H/13C HSQC data:
Linkage Residue C1/H1 C2/H2 C3/H3 C4/H4 C5/H5 C6/H6 C7/H7 C8/H8 C9/H9 C10/H10 C11/H11 C12/H12 C13/H13 C14/H14 C15/H15 C16/H16 C17/H17 C18/H18 C19/H19 C20/H20 C21/H21 C22/H22 C23/H23 C24/H24 C25/H25 C26/H26 C27/H27 C28/H28 C29/H29 C30/H30
3,2 bDGalp 104.2/5.54 73.7/4.45 75.4/4.15 70.2/4.56 76.7/4.03 61.7/4.44-4.50
3,3 bDXylp 104.9/5.31 75.2/3.95 78.5/4.09 70.7/4.09 67.3/3.64-4.23
3 bDGlcpA 103.8/4.91 78.6/4.35 86.0/4.27 71.3/4.45 77.2/4.52
Subst 38.0/? 25.1/? 84.3/4.09 48.5/? 20.4/? 32.7/? 46.9/? 23.7/? 122.0/5.60 ?/? 74.6/5.22 41.4/3.59 47.2/2.82 36.2/? 32.7/? 209.7/9.92 10.9/1.41 15.6/0.82 17.3/1.18 27.1/1.82 33.3/0.97 24.7/1.06
1H NMR data:
| Linkage | Residue | H1 | H2 | H3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | H25 | H26 | H27 | H28 | H29 | H30 |
|---|
| 3,2 | bDGalp | 5.54 | 4.45 | 4.15 | 4.56 | 4.03 | 4.44
4.50 | |
| 3,3 | bDXylp | 5.31 | 3.95 | 4.09 | 4.09 | 3.64
4.23 | |
| 3 | bDGlcpA | 4.91 | 4.35 | 4.27 | 4.45 | 4.52 |
| |
| | Subst | ? | ? | 4.09 |
| ? | ? | ? |
| ? |
| ? | 5.60 |
|
| ? | 5.22 |
| 3.59 | 2.82 |
| ? | ? | 9.92 | 1.41 | 0.82 | 1.18 | 1.82 |
| 0.97 | 1.06 |
|
13C NMR data:
| Linkage | Residue | C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | C15 | C16 | C17 | C18 | C19 | C20 | C21 | C22 | C23 | C24 | C25 | C26 | C27 | C28 | C29 | C30 |
|---|
| 3,2 | bDGalp | 104.2 | 73.7 | 75.4 | 70.2 | 76.7 | 61.7 | |
| 3,3 | bDXylp | 104.9 | 75.2 | 78.5 | 70.7 | 67.3 | |
| 3 | bDGlcpA | 103.8 | 78.6 | 86.0 | 71.3 | 77.2 | 171.7 | |
| | Subst | 38.0 | 25.1 | 84.3 | 55.1 | 48.5 | 20.4 | 32.7 | 40.1 | 46.9 | 36.2 | 23.7 | 122.0 | 145.1 | 42.1 | ? | 74.6 | 48.8 | 41.4 | 47.2 | 31.0 | 36.2 | 32.7 | 209.7 | 10.9 | 15.6 | 17.3 | 27.1 | 179.9 | 33.3 | 24.7 |
|
The spectrum also has 1 signal at unknown position (not plotted). |
There is only one chemically distinct structure:
Expand this record
Collapse this record
Jia ZH, Koike K, Nikaido T
Major triterpenoid saponins from saponaria officinalis
Journal of Natural Products 61(11) (1998)
1368-1373
|
b-D-Xylp-(1-3)-+
|
b-D-Galp-(1-2)-b-D-GlcpA-(1-3)-+
|
b-D-Quip4Ac-(1-4)-+ |
| |
b-D-Xylp-(1-3)-b-D-Xylp-(1-4)-a-L-Rhap-(1-2)-b-D-Fucp-(1-28)-Subst
Subst = quillaic acid = SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12 |
Show graphically |
Saponaria officinalis
(NCBI TaxID 3572,
species name lookup)
Taxonomic group: plant / Streptophyta
(Phylum: Streptophyta)
Organ / tissue: whole plant
The structure was elucidated in this paperNCBI PubMed ID: 9834154Publication DOI: 10.1021/np980167uJournal NLM ID: 7906882Publisher: American Society of Pharmacognosy
Correspondence: Nikaido T <nikaido
phar.toho-u.ac.jp>
Institutions: Department of Pharmacognosy, School of Pharmaceutical Sciences, Toho University, Chiba, Japan
Two major triterpenoid saponins, named saponariosides A and B, were isolated from the whole plants of Saponaria officinalis and were respectively defined to be 3-O-beta-D-galactopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)]-be ta-D-glucuronopyranosyl quillaic acid 28-O-beta-D-xylopyranosyl-(1-->3)-beta-D-xylopyranosyl-(1-->4)-alpha- L-rhamnopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)-beta-D-4-O-ac etylquinovopyranosyl-(1-->4)]-beta-D-fucopyranoside (1); 3-O-beta-D-galactopyranosyl-(1-->2)-[beta-D-xylopyranosyl-(1-->3)]-be ta-D-glucuronopyranosyl quillaic acid 28-O-beta-D-xylopyranosyl-(1-->3)-beta-D-xylopyranosyl-(1-->4)-alpha- L-rhamnopyranosyl-(1-->2)-[beta-D-4-O-acetylquinovopyranosyl-(1-->4)] -beta-D-fucopyranoside (2). Their structures were established on the basis of extensive NMR (DEPT, DQF-COSY, HOHAHA, HETCOR, HMBC, and NOESY) and MS studies as well as chemical degradation.
saponins, Saponaria officinalis, saponarioside
Structure type: oligomer ; 1699.7227 [M-H]-
C
77H
120O
41Location inside paper: Chart 1, compound 2, table 1, table 2
Trivial name: saponarioside B
Compound class: triterpenoid glycoside
Contained glycoepitopes: IEDB_114701,IEDB_115136,IEDB_136044,IEDB_136105,IEDB_137472,IEDB_140630,IEDB_141794,IEDB_142489,IEDB_149135,IEDB_167188,IEDB_174332,IEDB_190606,IEDB_225177,IEDB_423153,IEDB_885823,SB_165,SB_166,SB_187,SB_195,SB_7,SB_86,SB_88
Methods: 13C NMR, 1H NMR, IR, TLC, acid hydrolysis, ESI-MS/MS, HPLC, alkaline hydrolysis, extraction, optical rotation measurement, melting point determination, HMBC, DEPT, NOESY, HOHAHA, HR-FAB-MS, HETCOR, 2D NMR, DQF-COYS
Related record ID(s): 61468, 61469
NCBI Taxonomy refs (TaxIDs): 3572
Show glycosyltransferases
NMR conditions: in C5D5N
[as TSV]
13C NMR data:
Linkage Residue C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C28 C29 C30
3,2 bDGalp 104.2 73.7 75.5 70.2 76.6 61.6
3,3 bDXylp 105.0 75.3 78.6 70.8 67.3
3 bDGlcpA 103.9 78.5 86.1 71.3 77.3 171.8
28,2,4,3 bDXylp 105.9 75.1 78.1 70.7 67.3
28,2,4 bDXylp 106.2 73.7 87.2 69.0 66.8
28,2 aLRhap 101.3 71.7 72.3 83.5 68.3 18.6
28,4,4 Ac 170.2 21.1
28,4 bDQuip 106.2 75.0 74.4 79.2 73.1 18.3
28 bDFucp 94.5 74.4 76.4 83.8 71.5 17.1
Subst 38.1 25.3 84.5 55.1 48.8 20.6 32.8 40.3 46.9 36.2 23.7 122.2 144.4 42.1 ? 74.3 49.2 41.6 47.4 30.7 35.9 31.9 210.2 11.1 15.8 17.4 27.0 176.0 33.2 24.7
1H NMR data:
Linkage Residue H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30
3,2 bDGalp 5.55 4.47 4.14 4.56 3.9 4.40-4.50
3,3 bDXylp 5.32 3.95 4.10 4.10 3.65-4.23
3 bDGlcpA 4.89 4.33 4.26 4.44 4.51 -
28,2,4,3 bDXylp 5.14 4.03 4.11 4.14 3.65-4.28
28,2,4 bDXylp 5.15 3.98 4.01 4.01 3.42-4.13
28,2 aLRhap 6.23 4.69 4.61 4.34 4.39 1.56
28,4,4 Ac - 1.96
28,4 bDQuip 4.99 4.00 3.64 5.65 3.64 1.53
28 bDFucp 5.94 4.50 4.18 3.98 3.62 1.55
Subst ? ? 4.06 - ? ? ? - ? - ? 5.53 - - ? 5.13 - ? ? - ? ? ? 1.56 0.94 1.44 1.74 - 0.98 1.03
1H/13C HSQC data:
Linkage Residue C1/H1 C2/H2 C3/H3 C4/H4 C5/H5 C6/H6 C7/H7 C8/H8 C9/H9 C10/H10 C11/H11 C12/H12 C13/H13 C14/H14 C15/H15 C16/H16 C17/H17 C18/H18 C19/H19 C20/H20 C21/H21 C22/H22 C23/H23 C24/H24 C25/H25 C26/H26 C27/H27 C28/H28 C29/H29 C30/H30
3,2 bDGalp 104.2/5.55 73.7/4.47 75.5/4.14 70.2/4.56 76.6/3.9 61.6/4.40-4.50
3,3 bDXylp 105.0/5.32 75.3/3.95 78.6/4.10 70.8/4.10 67.3/3.65-4.23
3 bDGlcpA 103.9/4.89 78.5/4.33 86.1/4.26 71.3/4.44 77.3/4.51
28,2,4,3 bDXylp 105.9/5.14 75.1/4.03 78.1/4.11 70.7/4.14 67.3/3.65-4.28
28,2,4 bDXylp 106.2/5.15 73.7/3.98 87.2/4.01 69.0/4.01 66.8/3.42-4.13
28,2 aLRhap 101.3/6.23 71.7/4.69 72.3/4.61 83.5/4.34 68.3/4.39 18.6/1.56
28,4,4 Ac 21.1/1.96
28,4 bDQuip 106.2/4.99 75.0/4.00 74.4/3.64 79.2/5.65 73.1/3.64 18.3/1.53
28 bDFucp 94.5/5.94 74.4/4.50 76.4/4.18 83.8/3.98 71.5/3.62 17.1/1.55
Subst 38.1/? 25.3/? 84.5/4.06 48.8/? 20.6/? 32.8/? 46.9/? 23.7/? 122.2/5.53 ?/? 74.3/5.13 41.6/? 47.4/? 35.9/? 31.9/? 210.2/? 11.1/1.56 15.8/0.94 17.4/1.44 27.0/1.74 33.2/0.98 24.7/1.03
1H NMR data:
| Linkage | Residue | H1 | H2 | H3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | H25 | H26 | H27 | H28 | H29 | H30 |
|---|
| 3,2 | bDGalp | 5.55 | 4.47 | 4.14 | 4.56 | 3.9 | 4.40
4.50 | |
| 3,3 | bDXylp | 5.32 | 3.95 | 4.10 | 4.10 | 3.65
4.23 | |
| 3 | bDGlcpA | 4.89 | 4.33 | 4.26 | 4.44 | 4.51 |
| |
| 28,2,4,3 | bDXylp | 5.14 | 4.03 | 4.11 | 4.14 | 3.65
4.28 | |
| 28,2,4 | bDXylp | 5.15 | 3.98 | 4.01 | 4.01 | 3.42
4.13 | |
| 28,2 | aLRhap | 6.23 | 4.69 | 4.61 | 4.34 | 4.39 | 1.56 | |
| 28,4,4 | Ac |
| 1.96 | |
| 28,4 | bDQuip | 4.99 | 4.00 | 3.64 | 5.65 | 3.64 | 1.53 | |
| 28 | bDFucp | 5.94 | 4.50 | 4.18 | 3.98 | 3.62 | 1.55 | |
| | Subst | ? | ? | 4.06 |
| ? | ? | ? |
| ? |
| ? | 5.53 |
|
| ? | 5.13 |
| ? | ? |
| ? | ? | ? | 1.56 | 0.94 | 1.44 | 1.74 |
| 0.98 | 1.03 |
|
13C NMR data:
| Linkage | Residue | C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | C15 | C16 | C17 | C18 | C19 | C20 | C21 | C22 | C23 | C24 | C25 | C26 | C27 | C28 | C29 | C30 |
|---|
| 3,2 | bDGalp | 104.2 | 73.7 | 75.5 | 70.2 | 76.6 | 61.6 | |
| 3,3 | bDXylp | 105.0 | 75.3 | 78.6 | 70.8 | 67.3 | |
| 3 | bDGlcpA | 103.9 | 78.5 | 86.1 | 71.3 | 77.3 | 171.8 | |
| 28,2,4,3 | bDXylp | 105.9 | 75.1 | 78.1 | 70.7 | 67.3 | |
| 28,2,4 | bDXylp | 106.2 | 73.7 | 87.2 | 69.0 | 66.8 | |
| 28,2 | aLRhap | 101.3 | 71.7 | 72.3 | 83.5 | 68.3 | 18.6 | |
| 28,4,4 | Ac | 170.2 | 21.1 | |
| 28,4 | bDQuip | 106.2 | 75.0 | 74.4 | 79.2 | 73.1 | 18.3 | |
| 28 | bDFucp | 94.5 | 74.4 | 76.4 | 83.8 | 71.5 | 17.1 | |
| | Subst | 38.1 | 25.3 | 84.5 | 55.1 | 48.8 | 20.6 | 32.8 | 40.3 | 46.9 | 36.2 | 23.7 | 122.2 | 144.4 | 42.1 | ? | 74.3 | 49.2 | 41.6 | 47.4 | 30.7 | 35.9 | 31.9 | 210.2 | 11.1 | 15.8 | 17.4 | 27.0 | 176.0 | 33.2 | 24.7 |
|
The spectrum also has 1 signal at unknown position (not plotted). |
There is only one chemically distinct structure:
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