Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41868
Common Name:	2-Isopropyl-3-oxosuccinate
Systematic Name:	(3S)-2-oxo-3-(propan-2-yl)butanedioic acid
RefMet Name:	2-Isopropyl-3-oxosuccinate
Synonyms:	[PubChem Synonyms]
Exact Mass:	174.0528 (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:	C7H10O5
InChIKey:	HIIZAGQWABAMRR-BYPYZUCNSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Short-chain keto acids and derivatives [C0001416]
ClassyFire direct parent:	Short-chain keto acids and derivatives [C0001416]
SMILES:	CC(C)[C@@H](C(=O)C(=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:	5462259
CHEBI ID:	1467
HMDB ID:	HMDB0012149
KEGG ID:	C04236
Chemspider ID:	4575347
Plant Metabolite Hub(Pmhub):	MS000018264

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