Metabolomics Structure Database

 
MW REGNO: 58549
Common Name:Aflatoxin B1 triol
Systematic Name:7-hydroxy-9-methoxy-6-(1,3,4-trihydroxybutan-2-yl)-3H-furo[3,4-c]chromene-3,4(1H)-dione
Synonyms:aflatoxin B1 dialcohol [PubChem Synonyms]
Exact Mass:
352.0794 (neutral)    Calculate m/z:
Formula:C16H16O9
InChIKey:KJMGNWKFBVWTKO-UHFFFAOYSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Coumarins and derivatives [C0000145]
ClassyFire subclass:Furanocoumarins [C0000358]
ClassyFire direct parent:Angular furanocoumarins [C0002568]
SMILES:COc1cc(c(C(CO)C(CO)O)c2c1c1COC(=O)c1c(=O)o2)O
Studies:-

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External database links:

PubChem CID:44224031
CHEBI ID:53108

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 3  
Aromatic Rings: 1  
Rotatable Bonds: 5  
van der Waals Molecular volume: 300.65 Å3 molecule-1  
Toplogical Polar Sufrace Area: 146.89 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 9  
logP: 0.20  
Molar Refractivity: 83.07  
Fraction sp3 Carbons: 0.38  
sp3 Carbons: 6  

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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