B2S
Summary
| Name: | (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one |
| Formula: | C15 H20 O6 |
| Formal charge: | 0 |
| Formula weight: | 296.316 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3alpha,7beta)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O |
| SMILES | CACTVS | 3.341 | CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4)[C]2(CO)[CH](O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C[C@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO |
| InChI | InChI | 1.03 | InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12-,13-,14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | LINOMUASTDIRTM-BGQOOYBISA-N |
