AFN
Summary
| Name: | 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 |
| Formula: | C17 H14 O7 |
| Formal charge: | 0 |
| Formula weight: | 330.289 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (6aR,9R,9aR)-9-hydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3C=4CC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc2O[C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14 |
| SMILES | CACTVS | 3.341 | COc1cc2O[CH]3OC[CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H](CO[C@@H]5O2)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(COC5O2)O |
| InChI | InChI | 1.03 | InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | GACWFTLPANAFAK-GVLSTKRJSA-N |
