Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62266
Common Name:	(3-phenoxyphenyl)methanol
Systematic Name:	(3-phenoxyphenyl)methanol
Synonyms:	(3-phenoxyphenyl)methanol; 1-hydroxymethyl-3-phenoxybenzene; 3-(Hydroxymethyl)diphenyl ether; 3-PBOH; 3-Phenoxybenzenemethanol; 3-Phenoxybenzyl alcohol; 3-Phenoxybenzylalcohol; m-Phenoxybenzyl alcohol [PubChem Synonyms]
Exact Mass:	200.0837 (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:	C13H12O2
InChIKey:	KGANAERDZBAECK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Diphenylethers
ClassyFire direct parent:	Diphenylethers
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)Oc1cccc(c1)CO
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	26295
CHEBI ID:	62527
HMDB ID:	HMDB0245967
MetaCyc ID:	CPD-13113
EPA CompTox DB:	DTXCID007756
Plant Metabolite Hub(Pmhub):	MS000009246

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.