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
ClassyFire class:	Phenylpropanoic acids
ClassyFire subclass:	Phenylpropanoic acids
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	COc1cc(ccc1O)CCC(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	14340
CHEBI ID:	86612
HMDB ID:	HMDB0062121
BMRB ID:	bmse010023
Plant Metabolite Hub(Pmhub):	MS000011383
PhytoHub ID:	PHUB001168

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.