Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70102
Common Name:	5-carboxy-2-oxohept-3-enedioate
Systematic Name:	(Z)-5-oxopent-3-ene-1,2,5-tricarboxylic acid
RefMet Name:	5-Carboxy-2-oxohept-3-enedioate
Synonyms:	AC1NQXCN; C04052; (Z)-5-oxopent-3-ene-1,2,5-tricarboxylic acid [PubChem Synonyms]
Exact Mass:	216.0270 (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:	C8H8O7
InChIKey:	WHGVLEMQINVDLH-UPHRSURJSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Tricarboxylic acids and derivatives [C0001986]
ClassyFire direct parent:	Tricarboxylic acids and derivatives [C0001986]
SMILES:	C(=C\C(=O)C(=O)O)\C(CC(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280642
KEGG ID:	C04052
Plant Metabolite Hub(Pmhub):	MS000018181

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