Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206832
Common Name:	3-(2,4-Dihydroxyphenyl)propionic acid
Systematic Name:	3-(2,4-dihydroxyphenyl)propanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.0579 (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:	C9H10O4
InChIKey:	HMCMTJPPXSGYJY-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Phenylpropanoic acids
ClassyFire direct parent:	Phenylpropanoic acids
SMILES:	c1cc(cc(c1CCC(=O)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	96384
HMDB ID:	HMDB0126386
Chemspider ID:	87007

Calculated physicochemical properties:

No data available

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