Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152377
Common Name:	Isosorbide
Systematic Name:	(3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	146.0579 (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:	C6H10O4
InChIKey:	KLDXJTOLSGUMSJ-JGWLITMVSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Furofurans [C0001816]
ClassyFire subclass:	Isosorbides [C0001987]
SMILES:	C1[C@H]([C@@H]2[C@@H]([C@H](CO2)O)O1)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	12597
CHEBI ID:	6060
Drugbank ID:	DB09401
CHEMBL ID:	CHEMBL1200660

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