Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37226
Common Name:	3-(3-Hydroxyphenyl)propanoic acid
Systematic Name:	3-(3-hydroxyphenyl)propanoic acid
RefMet Name:	3-(3-Hydroxyphenyl)propanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.0630 (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:	C9H10O3
InChIKey:	QVWAEZJXDYOKEH-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Phenylpropanoic acids [C0002551]
ClassyFire subclass:	Phenylpropanoic acids [C0002551]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(CCC(=O)O)cc(c1)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	91
CHEBI ID:	1427
HMDB ID:	HMDB0000375
KEGG ID:	C11457
Chemspider ID:	89
METLIN ID:	5364
MetaCyc ID:	3-HYDROXYPHENYL-PROPIONATE
Plant Metabolite Hub(Pmhub):	MS000008478
PhytoHub ID:	PHUB001047

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	156.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	1.41
Molar Refractivity:	44.06
Fraction sp3 Carbons:	0.22
sp3 Carbons:	2

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