CSDB: Search results

Taxonomic group: bacteria / Proteobacteria (Phylum: Proteobacteria)
Associated disease: infection due to Citrobacter freundii [ICD11: XN0M3

]

NCBI PubMed ID: 27227420
Publication DOI: 10.1021/acs.jcim.6b00083
Journal NLM ID: 101230060
Publisher: Washington, D.C.: American Chemical Society
Correspondence: R.R.K <kapaev_roman

mail.ru>; P.V.T. <netbox

toukach.ru>
Institutions: N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prosp. 47, Moscow, Russia, Higher Chemical College of the Russian Academy of Sciences, Miusskaya sq. 9, Moscow, Russia

Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of 1H and 13C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated 1H and 13C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as 1H-1H TOCSY, COSY/COSY-DQF/COSY-RCT, and 1H-13C edHSQC, HSQC-COSY, HSQC-TOCSY, and HMBC. Peaks in the simulated 2D spectra are color-coded and labeled according to the signal assignment and can be exported in JCAMP-DX format. Peak widths are estimated empirically from the structural features. GODESS is available free of charge via the Internet at the platform of the Carbohydrate Structure Database project ( http://csdb.glycoscience.ru ).

NMR, glycan, simulation, 2D NMR, HMBC, TOCSY, carbohydrate structure, Software, database, Glycan Optimized Dual Empirical Spectrum Simulation (GODESS), Internet, visualization

Structure type: suggested polymer biological repeating unit
Location inside paper: p.1102, table 1, structure (1)
Compound class: O-polysaccharide, O-antigen
Contained glycoepitopes: IEDB_127517,IEDB_130701,IEDB_135509,IEDB_135513,IEDB_135514,IEDB_135611,IEDB_136093,IEDB_136105,IEDB_136775,IEDB_136906,IEDB_137472,IEDB_137486,IEDB_141794,IEDB_144983,IEDB_151528,IEDB_152206,IEDB_190606,IEDB_225177,IEDB_885823,IEDB_983930,SB_44,SB_67,SB_7,SB_72

Methods: 13C NMR, 1H NMR, NMR-2D, NMR-1D, simulation NMR-2D, GODESS

Related record ID(s): 11739, 11740
NCBI Taxonomy refs (TaxIDs): 546
Reference(s) to other database(s): GTC:G42214IC, GlycomeDB:25593
Show glycosyltransferases

There is only one chemically distinct structure:

[*]O[C@H]1[C@@H](O[C@H]2O[C@H](C)[C@H](O)C[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@@H]([*])O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H]1O

SVG MW SMILES 3D mol Ionize

Taxonomic group: bacteria / Proteobacteria (Phylum: Proteobacteria)
Associated disease: infection due to Proteus mirabilis [ICD11: XN9ZF

]

NCBI PubMed ID: 27227420
Publication DOI: 10.1021/acs.jcim.6b00083
Journal NLM ID: 101230060
Publisher: Washington, D.C.: American Chemical Society
Correspondence: R.R.K <kapaev_roman

mail.ru>; P.V.T. <netbox

NMR, glycan, simulation, 2D NMR, HMBC, TOCSY, carbohydrate structure, Software, database, Glycan Optimized Dual Empirical Spectrum Simulation (GODESS), Internet, visualization

Structure type: polymer chemical repeating unit
Location inside paper: p.1102, table 1, structure (2)
Compound class: O-polysaccharide, O-antigen
Contained glycoepitopes: IEDB_115136,IEDB_130648,IEDB_136017,IEDB_137473,IEDB_140630,IEDB_153510,IEDB_423153,IEDB_733911

Methods: 13C NMR, 1H NMR, NMR-2D, NMR-1D, simulation NMR-2D, GODESS

Related record ID(s): 11321, 11740
NCBI Taxonomy refs (TaxIDs): 584
Show glycosyltransferases

There is only one chemically distinct structure:

[*]O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](C(=O)O)O[C@@H]([*])[C@H](O)[C@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O[C@H]2O[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O

SVG MW SMILES 3D mol Ionize

Taxonomic group: bacteria / Firmicutes (Phylum: Firmicutes)
Associated disease: infection due to Streptococcus suis [ICD11: XN5SE

]

NCBI PubMed ID: 27227420
Publication DOI: 10.1021/acs.jcim.6b00083
Journal NLM ID: 101230060
Publisher: Washington, D.C.: American Chemical Society
Correspondence: R.R.K <kapaev_roman

mail.ru>; P.V.T. <netbox

NMR, glycan, simulation, 2D NMR, HMBC, TOCSY, carbohydrate structure, Software, database, Glycan Optimized Dual Empirical Spectrum Simulation (GODESS), Internet, visualization

Structure type: polymer chemical repeating unit
Location inside paper: p.1102, table 1, structure (3)
Compound class: CPS, O-polysaccharide, O-antigen
Contained glycoepitopes: IEDB_130646,IEDB_130697,IEDB_135813,IEDB_136044,IEDB_136794,IEDB_136906,IEDB_137340,IEDB_137472,IEDB_137776,IEDB_140108,IEDB_140122,IEDB_141794,IEDB_141807,IEDB_142488,IEDB_146100,IEDB_146664,IEDB_146668,IEDB_149174,IEDB_151528,IEDB_151531,IEDB_158551,IEDB_190606,IEDB_2218591,IEDB_225177,IEDB_548867,IEDB_548870,IEDB_885823,IEDB_983931,SB_126,SB_132,SB_165,SB_166,SB_170,SB_171,SB_172,SB_173,SB_187,SB_192,SB_195,SB_30,SB_7,SB_84,SB_88

Methods: 13C NMR, 1H NMR, NMR-2D, NMR-1D, simulation NMR-2D, GODESS

Related record ID(s): 11321, 11739
NCBI Taxonomy refs (TaxIDs): 1307
Reference(s) to other database(s): GTC:G87088VU, GlycomeDB:37829
Show glycosyltransferases

There is only one chemically distinct structure:

[*]O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O

SVG MW SMILES 3D mol Ionize