Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53757
Common Name:	4-phenanthrol
Systematic Name:	phenanthren-4-ol
RefMet Name:	4-Phenanthrol
Synonyms:	4-Hydroxyphenanthrene; 4-Phenanthrenol [PubChem Synonyms]
Exact Mass:	194.0732 (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:	C14H10O
InChIKey:	SIMYIUXARJLHEA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenanthrenes and derivatives
ClassyFire subclass:	Phenanthrols
ClassyFire direct parent:	Phenanthrols
SMILES:	c1ccc2c(c1)ccc1cccc(c21)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	82105
CHEBI ID:	20469
HMDB ID:	HMDB0059800

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