Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50706
Common Name:	cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene
Systematic Name:	rel-(1R,2S)-1,2-dihydrodibenzo[b,d]thiophene-1,2-diol
RefMet Name:	cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene
Synonyms:	cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene [PubChem Synonyms]
Exact Mass:	218.0402 (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:	C12H10O2S
InChIKey:	OOOXLVUNFHBSNL-UFBFGSQYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiophenes [C0000312]
ClassyFire subclass:	1-benzothiophenes [C0004293]
ClassyFire direct parent:	1-benzothiophenes [C0004293]
SMILES:	c1ccc2c(c1)c1c(C=C[C@@H]([C@@H]1O)O)s2
Studies:	Available studies (via RefMet name)

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PubChem CID:	5460102
CHEBI ID:	16941
MetaCyc ID:	CIS-12-DIHYDROXY-12-DIHYDRODIBENZOTHIO

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