Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51974
Common Name:	Benzo[a]pyrene
Systematic Name:	benzo[pqr]tetraphene
RefMet Name:	Benzo[a]pyrene
Synonyms:	(B(a)P); 3,4-BP; 3,4-Benzopyrene; 3,4-Benzpyrene; BP; Benzo(a)pyrene; benzo[def]chrysene [PubChem Synonyms]
Exact Mass:	252.0939 (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:	C20H12
InChIKey:	FMMWHPNWAFZXNH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Pyrenes [C0001851]
ClassyFire subclass:	Benzopyrenes [C0000316]
ClassyFire direct parent:	Benzopyrenes [C0000316]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2336
CHEBI ID:	29865
HMDB ID:	HMDB0062469
Plant Metabolite Hub(Pmhub):	MS000008682

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