Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67695
Common Name:	4-Heptyloxyphenol
Systematic Name:	4-heptoxyphenol
RefMet Name:	4-Heptyloxyphenol
Synonyms:	p-n-Heptyloxyphenol; Phenol, 4-(heptyloxy)-; p-(Heptyloxy)phenol; 4-(HEPTYLOXY)PHENOL [PubChem Synonyms]
Exact Mass:	208.1463 (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:	C13H20O2
InChIKey:	HZBABTUFXQLADL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	4-alkoxyphenols [C0004628]
ClassyFire direct parent:	4-alkoxyphenols [C0004628]
SMILES:	CCCCCCCOc1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25641
HMDB ID:	HMDB0246434
KEGG ID:	C14236
EPA CompTox DB:	DTXCID602483
Plant Metabolite Hub(Pmhub):	MS000023593

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