Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C20H14O3
InChIKey:	DQEPMTIXHXSFOR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Pyrenes
ClassyFire subclass:	Pyrenes
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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	41322
CHEBI ID:	30614
HMDB ID:	HMDB0062470
Plant Metabolite Hub(Pmhub):	MS000024042

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.