Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53911
Common Name:	Dibenzothiophene
Systematic Name:	dibenzo[b,d]thiophene
RefMet Name:	Dibenzothiophene
Synonyms:	9-thiafluorene; [1,1'-biphenyl]-2,2'-diyl sulfide; alpha-thiafluorene; dibenzothiophene; diphenylene sulfide [PubChem Synonyms]
Exact Mass:	184.0347 (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:	C12H8S
InChIKey:	IYYZUPMFVPLQIF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzothiophenes
ClassyFire subclass:	Dibenzothiophenes
ClassyFire direct parent:	Dibenzothiophenes
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c1ccccc1s2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3023
CHEBI ID:	23681
HMDB ID:	HMDB0251165
MetaCyc ID:	CPD-942
EPA CompTox DB:	DTXCID0027725
Plant Metabolite Hub(Pmhub):	MS000027653

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.