Metabolomics Structure Database

 
MW REGNO: 37302
Common Name:Benzenebutanoic acid
Systematic Name:4-phenylbutanoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
164.0837 (neutral)    Calculate m/z:
Formula:C10H12O2
InChIKey:OBKXEAXTFZPCHS-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzene and substituted derivatives [C0002279]
ClassyFire direct parent:Aromatic homomonocyclic compounds
Massbank MS spectra:View MS spectra
SMILES:c1ccc(cc1)CCCC(=O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:4775
CHEBI ID:41500
HMDB ID:HMDB0000543
Chemspider ID:4611
METLIN ID:5528
BMRB ID:bmse000701
Plant Metabolite Hub(Pmhub):MS000002499

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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