Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	205621
Common Name:	Dihydroisoferulic acid
Systematic Name:	3-(3-hydroxy-4-methoxyphenyl)propanoic acid
RefMet Name:	Dihydroisoferulic acid
Synonyms:	3-(3-hydroxy-4-methoxyphenyl)dihydrocinnamic acid; 3-(3-hydroxy-4-methoxyphenyl)propanoic acid; 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid; 3-(3?-hydroxy-4?-methoxyphenyl)propionic acid; 3-(3'-hydroxy-4'-methoxyphenyl)propanoic 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:	ZVIJTQFTLXXGJA-UHFFFAOYSA-N
SMILES:	COc1ccc(CCC(=O)O)cc1O
Studies:	Available studies (via RefMet name)

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External database links:

PhytoHub ID:

PHUB001433

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