RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188385
RefMet name	Aflatoxin M1
Systematic name	(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
Synonyms	PubChem Synonyms
Exact mass	328.058303 (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	C17H12O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44423 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	MJBWDEQAUQTVKK-IAGOWNOFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2c(c3c1c1CCC(=O)c1c(=O)o3)[C@@]1(C=CO[C@@H]1O2)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aflatoxins
Sub Class	Aflatoxins
Distribution of Aflatoxin M1 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 M1
External Links
Pubchem CID	15558498
ChEBI ID	78576
KEGG ID	C16756
HMDB ID	HMDB0030479
Chemspider ID	21169428
EPA CompTox	DTXCID50812514
Spectral data for Aflatoxin M1 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 M1

Rxn ID	KEGG Reaction	Enzyme
R09405	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin M1 + H2O + NADP+	Aflatoxin B1 + Oxygen + NADPH + H+ <=> Aflatoxin M1 + H2O + NADP+
R09406	Aflatoxin M1 + Oxygen + NADPH + H+ <=> Aflatoxin-M1-8,9-epoxide + H2O + NADP+	Aflatoxin M1 + Oxygen + NADPH + H+ <=> Aflatoxin-M1-8,9-epoxide + H2O + NADP+

Table of KEGG human pathways containing Aflatoxin M1

Pathway ID	Human Pathway	# of reactions
hsa00980	Metabolism of xenobiotics by cytochrome P450	2