FUG
Summary
| Name: | FUMAGILLIN |
| Formula: | C26 H36 O7 |
| Formal charge: | 0 |
| Formula weight: | 460.56 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2E,4E,6E,8E)-10-({(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid |
| OpenEye OEToolkits | 1.5.0 | (2E,4E,6E)-10-[(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxo-deca-2,4,6,8-tetraenoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)\C=C\C=C\C=C\C=C\C(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(O)=O |
| SMILES | CACTVS | 3.341 | CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=O)C=CC=CC=CC=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)C=C\C=C\C=C\C=C\C(=O)O)OC)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C |
| InChI | InChI | 1.03 | InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20-,23-,24+,25-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | XXVWUXWNPOXVQB-ZFSLZHKLSA-N |
