Metabolomics Structure Database

 
MW REGNO: 37894
Common Name:p-Cresol
Systematic Name:4-methylphenol
RefMet Name:P-Cresol
Synonyms: [PubChem Synonyms]
Exact Mass:
108.0575 (neutral)    Calculate m/z:
Formula:C7H8O
InChIKey:IWDCLRJOBJJRNH-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenols [C0000134]
ClassyFire subclass:Cresols [C0001272]
ClassyFire direct parent:Para cresols [C0001275]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:Cc1ccc(cc1)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:2879
CHEBI ID:17847
HMDB ID:HMDB0001858
KEGG ID:C01468
Chemspider ID:13839082
METLIN ID:4236
BMRB ID:bmse000458
MetaCyc ID:CPD-108
NP-MRD ID(NMR):NP0001009
EPA CompTox DB:DTXCID101869
Plant Metabolite Hub(Pmhub):MS000006808

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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