Metabolomics Structure Database

 
MW REGNO: 54193
Common Name:Benzo[a]pyrene diol epoxide I
Systematic Name:7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol;7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol
Synonyms:BP 7,8-Diol-9,10-epoxide 2; BPDE; Benzo(a)pyrene diol epoxide; benzo(a)pyrene diolepoxide I [PubChem Synonyms]
Exact Mass:
302.0943 (neutral)    Calculate m/z:
Formula:C20H14O3
InChIKey:DQEPMTIXHXSFOR-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Pyrenes [C0001851]
ClassyFire subclass:Pyrenes [C0001851]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
SMILES:c1cc2ccc3cc4c(c5ccc(c1)c2c35)C1C(C(C4O)O)O1
Studies:Available studies(via PubChem CID)

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Human Pathway links:

REACTOME pathways containing this metabolite

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

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