Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67635
Common Name:	3-(4-Hydroxy-3-methoxyphenyl)propionic acid
Systematic Name:	3-(4-hydroxy-3-methoxy-phenyl)propanoic acid
RefMet Name:	Dihydroferulic acid
Synonyms:	3-(4-Hydroxy-3-methoxyphenyl)propanoic acid; Hydroferulic acid; dihydroferulic acid; .beta.-(4-Hydroxy-3-methoxyphenyl)propionic acid [PubChem Synonyms]
Exact Mass:	196.0736 (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:	C10H12O4
InChIKey:	BOLQJTPHPSDZHR-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Phenylpropanoic acids [C0002551]
ClassyFire subclass:	Phenylpropanoic acids [C0002551]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1O)CCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14340
HMDB ID:	HMDB0062121
BMRB ID:	bmse010023
Plant Metabolite Hub(Pmhub):	MS000011383

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