Metabolomics Structure Database
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| 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: | |
| 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: | - |
Select appropriate tab below to view additional details:
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
