RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118102
RefMet name	Aflatoxin B1 dialcohol
Systematic name	3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadeca-1,6,8,10(14)-tetraene-13,15-dione
Synonyms	PubChem Synonyms
Exact mass	330.110340 (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	C18H18O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41461 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H18O6/c1-23-14-5-15-17(10(7-24-15)13(22)6-19)9-4-12(21)18-8(16(9)14)2-3-11(18)20/h5,10,13,19,22H,2-4,6-7H2,1H3
InChIKey	QEIDPNWKOZPLQZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2c(c3CC(=O)C4=C(CCC4=O)c13)C(CO2)C(CO)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 B1 dialcohol 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 dialcohol
External Links
Pubchem CID	53481022
ChEBI ID	166555
HMDB ID	HMDB0011672
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)