Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201125
Common Name:	4-Hexylresorcinol
Systematic Name:	4-hexylbenzene-1,3-diol
RefMet Name:	4-Hexylresorcinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	194.1307 (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:	C12H18O2
InChIKey:	WFJIVOKAWHGMBH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Benzenediols
ClassyFire direct parent:	Resorcinols
SMILES:	CCCCCCc1ccc(cc1O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3610
CHEBI ID:	93749
HMDB ID:	HMDB0032567
Chemspider ID:	14023240
Plant Metabolite Hub(Pmhub):	MS000002233

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