Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1983
Common Name:	2,4-dihydroxy-2-heptenedioic acid
Systematic Name:	2,4-dihydroxy-2-heptenedioic acid
RefMet Name:	2,4-Dihydroxy-2-heptenedioic acid
Synonyms:	2,4-Dihydroxyhept-2-enedioic acid [PubChem Synonyms]
Exact Mass:	190.0477 (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:	C7H10O6
InChIKey:	APNIDHDQYISZAE-HYXAFXHYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
SMILES:	C(CC(=O)O)C(/C=C(/C(=O)O)\O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5280910
LIPID MAPS ID:	LMFA01170062
CHEBI ID:	915
KEGG ID:	C06201
Plant Metabolite Hub(Pmhub):	MS000019049

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