Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50158
Common Name:	(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol
Systematic Name:	(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol
RefMet Name:	(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol
Synonyms:	Toluene-cis-1,2-dihydrodiol; toluene-cis-1,2-dihydrodiol [PubChem Synonyms]
Exact Mass:	126.0681 (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:	C7H10O2
InChIKey:	FTZZKLFGNQOODA-NKWVEPMBSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Cyclic alcohols and derivatives [C0001292]
SMILES:	CC1=CC=C[C@@H]([C@@H]1O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	440399
CHEBI ID:	15565
MetaCyc ID:	TOLUENECISDHDIOL

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