Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37771
Common Name:	Heparin
Systematic Name:	(2S,3S,4R,5R,6R)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)oxan-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)oxan-3-yl]oxy}-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	1039.0393 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C26H41NO34S4
InChIKey:	ZFGMDIBRIDKWMY-PASTXAENSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	N-acyl-alpha-hexosamines [C0002276]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](COS(=O)(=O)O)O[C@@H]1O[C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@H](CS(=O)(=O)O)[C@H]([C@@H](O[C@H]3[C@@H]([C@H](C(O)O[C@H]3C(=O)O)OS(=O)(=O)O)O)O[C@@H]2O)OS(=O)(=O)O)O[C@@H]1C(=O)O)O)O)O)O
Studies:	-

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External database links:

PubChem CID:	22833565
CHEBI ID:	623060
HMDB ID:	HMDB0001394
KEGG ID:	C00374
Chemspider ID:	17216115
NP-MRD ID(NMR):	NP0000533

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