Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49480
Common Name:	3-Hydroxyphenyl-valeric acid
Systematic Name:	5-(3-hydroxyphenyl)pentanoic acid
RefMet Name:	3-Hydroxyphenyl valeric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	194.0943 (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:	C11H14O3
InChIKey:	CMLIEOOXQFWANJ-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C(CCC(=O)O)Cc1cccc(c1)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	10559720
HMDB ID:	HMDB0041666
Chemspider ID:	8735108

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