Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41875
Common Name:	3-Isopropylmalate
Systematic Name:	(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic 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:	RNQHMTFBUSSBJQ-CRCLSJGQSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5462261
CHEBI ID:	35114
HMDB ID:	HMDB0012156
KEGG ID:	C04411
Chemspider ID:	4575349
Plant Metabolite Hub(Pmhub):	MS000000181

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	168.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.83 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	0.08
Molar Refractivity:	40.12
Fraction sp3 Carbons:	0.71
sp3 Carbons:	5

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