Metabolomics Structure Database
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MW REGNO: | 37368 |
Common Name: | Heparan sulfate |
Systematic Name: | (2S,3R,4R,5S,6R)-4-hydroxy-3-methoxy-6-{[(2S,3R,4S,5S,6R)-6-methoxy-4-oxido-5-[(sulfooxy)amino]-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-5-(sulfooxy)oxane-2-carboxylate |
RefMet Name: | Heparan sulfate |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C14H23NO21S3 |
InChIKey: | WKPUACLQLIIVJJ-RHKLHVFKSA-M |
ClassyFire superclass: | Organic oxygen compounds [C0004603] |
ClassyFire class: | Organooxygen compounds [C0000323] |
ClassyFire subclass: | Carbohydrates and carbohydrate conjugates [C0000011] |
ClassyFire direct parent: | Disaccharide sulfates [C0003307] |
MoNA MS spectra: | View MS spectra |
NP-MRD NMR spectra: | View NMR spectra |
SMILES: | CO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]2[C@H](COS(=O)(=O)O)O[C@H]([C@H]([C@@H]2[O-])NOS(=O)(=O)O)OC)O[C@@H]1C(=O)[O-])OS(=O)(=O)O)O |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 53477714 |
HMDB ID: | HMDB0000693 |
KEGG ID: | C00925 |
NP-MRD ID(NMR): | NP0001418 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y