Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38076
Common Name:	3-Hydroxyisoheptanoic acid
Systematic Name:	3-hydroxy-5-methylhexanoic acid
RefMet Name:	3-Hydroxyisoheptanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	146.0943 (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:	C7H14O3
InChIKey:	SCAWECGFPWPHAR-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Hydroxy acids and derivatives [C0000472]
ClassyFire subclass:	Medium-chain hydroxy acids and derivatives [C0000299]
ClassyFire direct parent:	Medium-chain hydroxy acids and derivatives [C0000299]
SMILES:	CC(C)CC(CC(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	193804
HMDB ID:	HMDB0002207
Chemspider ID:	168187
METLIN ID:	6547

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