Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68605
Common Name:	L-Iduronate 2-sulfate
Systematic Name:	(2R,3S,4S,5R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	L-Iduronate 2-sulfate
Synonyms:	AC1L98AX; C03126 [PubChem Synonyms]
Exact Mass:	273.9995 (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:	C6H10O10S
InChIKey:	COJBCAMFZDFGFK-HNFCZKTMSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Glucuronic acid derivatives [C0002094]
SMILES:	[C@@H]1([C@@H]([C@H](C(O)O[C@H]1C(=O)O)OS(=O)(=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439915
CHEBI ID:	177724
KEGG ID:	C03126
Plant Metabolite Hub(Pmhub):	MS000017807

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