Aflatoxin P1
| PubChem CID | 5484726 |
| Molecular Formula | C16H10O6 |
| Structure |
|
| Synonyms |
Aflatoxin P1
32215-02-4 (3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione 11-Hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione AFP1 CHEBI:82579 DTXSID50185977 NRCXNPKDOMYPPJ-HYORBCNSSA-N (6aR,9aS)-2,3,6a,9a-Tetrahydro-4-hydroxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)-benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-hydroxy-, (6aR,9aS)- Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)-benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-hydroxy-, (6aR-cis)- C19587 Q27156098 (3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione |
Computed Descriptors
| IUPAC Name | (3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione |
| SMILES | C1CC(=O)C2=C1C3=C(C4=C(C=C3O)O[C@@H]5[C@H]4C=CO5)OC2=O |
| Canonical SMILES | C1CC(=O)C2=C1C3=C(C4=C(C=C3O)OC5C4C=CO5)OC2=O |
| InChI | InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2/t7-,16+/m0/s1 |
| InChIKey | NRCXNPKDOMYPPJ-HYORBCNSSA-N |
Computed Properties
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| Molecular Weight | 298.25 g/mol |
| XLogP3 | 1.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 0 |
| Exact Mass | 298.048 |
| Monoisotopic Mass | 298.048 |
| Topological Polar Surface Area | 82.1 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 635 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
Annotation
1 pairs of Verified P450 and Aflatoxin P1
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Amyelois transitella | CYP321A1 | X |