Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67647
Common Name:	4-OCTYLPHENOL
Systematic Name:	4-octylphenol
RefMet Name:	4-Octylphenol
Synonyms:	Phenol, 4-octyl-; p-Octylphenol; 4-n-Octylphenol; Phenol, p-octyl- [PubChem Synonyms]
Exact Mass:	206.1671 (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:	C14H22O
InChIKey:	NTDQQZYCCIDJRK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	1-hydroxy-2-unsubstituted benzenoids
ClassyFire direct parent:	1-hydroxy-2-unsubstituted benzenoids
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCc1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15730
CHEBI ID:	34432
HMDB ID:	HMDB0246557
KEGG ID:	C14132
EPA CompTox DB:	DTXCID902312
Plant Metabolite Hub(Pmhub):	MS000010682

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.