Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1285
Common Name:	3-hydroxy valeric acid
Systematic Name:	3-hydroxy-pentanoic acid
RefMet Name:	3-Hydroxyvaleric acid
Synonyms:	3-ethyl hydroxy acrylic acid [PubChem Synonyms]
Exact Mass:	118.0630 (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:	C5H10O3
InChIKey:	REKYPYSUBKSCAT-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
MoNA MS spectra:	View MS spectra
SMILES:	CCC(CC(=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:	107802
LIPID MAPS ID:	LMFA01050008
CHEBI ID:	139272
HMDB ID:	HMDB0000531
Chemspider ID:	96952
METLIN ID:	5516
Marine Natural Products DB:	CMNPD10541
Plant Metabolite Hub(Pmhub):	MS000000180

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