Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49895
Common Name:	Idonic acid
Systematic Name:	(2R,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid
Synonyms:	(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid [PubChem Synonyms]
Exact Mass:	196.0583 (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:	C6H12O7
InChIKey:	RGHNJXZEOKUKBD-SKNVOMKLSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Hydroxy acids and derivatives [C0000472]
ClassyFire subclass:	Medium-chain hydroxy acids and derivatives [C0000299]
ClassyFire direct parent:	Medium-chain hydroxy acids and derivatives [C0000299]
SMILES:	C([C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:

193325

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