RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0052834
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	52937 (Download molfile/View MW Metabolite Database details)
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
SMILES	COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1CCC(=O)c1c(=O)o2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aflatoxins
Sub Class	Aflatoxins
Distribution of Aflatoxin B1 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 Aflatoxin B1
External Links
Pubchem CID	186907
ChEBI ID	2504
KEGG ID	C06800
HMDB ID	HMDB0006552
EPA CompTox	DTXCID3035
Spectral data for Aflatoxin B1 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 Aflatoxin B1

Rxn ID	KEGG Reaction	Enzyme
R09404	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin Q1 + H2O + NADP+	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin Q1 + H2O + NADP+
R09405	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin M1 + H2O + NADP+	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin M1 + 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+
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+

Table of KEGG human pathways containing Aflatoxin B1

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