Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52084
Common Name:	(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol
Systematic Name:	(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol
RefMet Name:	(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diol
Synonyms:	cis-2,3-dihydroxy-4-phenylhexa-4,6-diene [PubChem Synonyms]
Exact Mass:	188.0837 (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:	C12H12O2
InChIKey:	UMAHGMFKBJHGME-NWDGAFQWSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzene and substituted derivatives [C0002279]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	c1ccc(cc1)C1=CC=C[C@@H]([C@@H]1O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5459789
CHEBI ID:	32922
MetaCyc ID:	CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL
EPA CompTox DB:	DTXCID80832068

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