Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2004
Common Name:	2-isopropyl-malic acid
Systematic Name:	(2S)-2-isopropyl-2-hydroxy-butanedioic acid
RefMet Name:	2-Isopropylmalic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	176.0685 (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:	C7H12O5
InChIKey:	BITYXLXUCSKTJS-ZETCQYMHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)[C@@](CC(=O)O)(C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280523
LIPID MAPS ID:	LMFA01170083
CHEBI ID:	35128
HMDB ID:	HMDB0000402
KEGG ID:	C02504
Chemspider ID:	4444155
METLIN ID:	339
NP-MRD ID(NMR):	NP0000126
Plant Metabolite Hub(Pmhub):	MS000000137

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