RefMet Compound Details

MW structure	52937 (View MW Metabolite Database details)
RefMet name	Aflatoxin B1
Systematic name	(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
SMILES	COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1CCC(=O)c1c(=O)o2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	312.063390 (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	C17H12O6	View other entries in RefMet with this formula
InChI	InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
InChIKey	OQIQSTLJSLGHID-WNWIJWBNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Furanocoumarins
Pubchem CID	186907
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Aflatoxin B1

Rxn ID	KEGG Reaction	Enzyme
R09405	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin M1 + H2O + NADP+	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin M1 + H2O + NADP+
R09404	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin Q1 + H2O + NADP+	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin Q1 + H2O + NADP+
R09408	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin B1-exo-8,9-epoxide + H2O + NADP+	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin B1-exo-8,9-epoxide + H2O + NADP+
R09407	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin B1-endo-8,9-epoxide + H2O + NADP+	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin B1-endo-8,9-epoxide + H2O + NADP+

Table of KEGG human pathways containing Aflatoxin B1

Pathway ID	Human Pathway	# of reactions
hsa00980	Metabolism of xenobiotics by cytochrome P450	4