Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50627
Common Name:	Phenanthrene-3,4-diol
Systematic Name:	phenanthrene-3,4-diol
RefMet Name:	Phenanthrene-3,4-diol
Synonyms:	3,4-phenanthrenediol; Morphol; phenanthrene-3,4-diol [PubChem Synonyms]
Exact Mass:	210.0681 (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:	C14H10O2
InChIKey:	RLZZZVKAURTHCP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenanthrenes and derivatives [C0000025]
ClassyFire subclass:	Phenanthrols [C0003007]
ClassyFire direct parent:	Phenanthrols [C0003007]
SMILES:	c1ccc2c(c1)ccc1ccc(c(c21)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439929
CHEBI ID:	16760
HMDB ID:	HMDB0254894
MetaCyc ID:	PHENANTHRENE-34-DIOL
Plant Metabolite Hub(Pmhub):	MS000017821

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