RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013273
RefMet name	Benzo[a]pyrene
Systematic name	benzo[pqr]tetraphene
Synonyms	PubChem Synonyms
Exact mass	252.093900 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51974 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
InChIKey	FMMWHPNWAFZXNH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Anthracenes and phenanthrenes
Distribution of Benzo[a]pyrene in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Benzo[a]pyrene
External Links
Pubchem CID	2336
ChEBI ID	29865
KEGG ID	C07535
HMDB ID	HMDB0062469
Spectral data for Benzo[a]pyrene standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Benzo[a]pyrene

Rxn ID	KEGG Reaction	Enzyme
R07079	Benzo[a]pyrene + NADPH + Oxygen + H+ <=> Benzo[a]pyrene-9,10-oxide + NADP+ + H2O	Benzpyrene, NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)
R07080	Benzo[a]pyrene + NADPH + Oxygen + H+ <=> Benzo[a]pyrene-7,8-oxide + NADP+ + H2O	Benzpyrene,NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)
R07081	Benzo[a]pyrene + NADPH + Oxygen + H+ <=> Benzo[a]pyrene-4,5-oxide + NADP+ + H2O	Benzpyrene,NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)

Table of KEGG human pathways containing Benzo[a]pyrene

Pathway ID	Human Pathway	# of reactions
hsa00980	Metabolism of xenobiotics by cytochrome P450	3