Metabolomics Structure Database

 
MW REGNO: 37185
Common Name:Vanillylmandelic acid
Systematic Name:(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
RefMet Name:Vanillylmandelic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
198.0528 (neutral)    Calculate m/z:
Formula:C9H10O5
InChIKey:CGQCWMIAEPEHNQ-QMMMGPOBSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenols [C0000134]
ClassyFire subclass:Methoxyphenols [C0000190]
ClassyFire direct parent:Methoxyphenols [C0000190]
NP-MRD NMR spectra:View NMR spectra
SMILES:COc1cc(ccc1O)[C@@H](C(=O)O)O
Studies:Available studies (via RefMet name)

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Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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

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