Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50816
Common Name:	1,2-dihydroxydibenzothiophene
Systematic Name:	dibenzo[b,d]thiophene-1,2-diol
RefMet Name:	1,2-Dihydroxydibenzothiophene
Synonyms:	1,2-dihydroxydibenzothiophene [PubChem Synonyms]
Exact Mass:	216.0245 (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:	C12H8O2S
InChIKey:	VKHFOUIAKVUCEF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiophenes [C0000312]
ClassyFire subclass:	Dibenzothiophenes [C0002818]
ClassyFire direct parent:	Dibenzothiophenes [C0002818]
SMILES:	c1ccc2c(c1)c1c(ccc(c1O)O)s2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441151
CHEBI ID:	17212
MetaCyc ID:	12-DIHYDROXYDIBENZOTHIOPHENE
Plant Metabolite Hub(Pmhub):	MS000019321

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