MOA
Summary
| Name: | MYCOPHENOLIC ACID |
| Synonyms: | 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID |
| Formula: | C17 H20 O6 |
| Formal charge: | 0 |
| Formula weight: | 320.337 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid |
| OpenEye OEToolkits | 1.5.0 | (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OCc2c1c(O)c(c(OC)c2C)C\C=C(/C)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O |
| SMILES | CACTVS | 3.341 | COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c2c(c(c(c1OC)C\C=C(/C)\CCC(=O)O)O)C(=O)OC2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C(=O)OC2 |
| InChI | InChI | 1.03 | InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ |
| InChIKey | InChI | 1.03 | HPNSFSBZBAHARI-RUDMXATFSA-N |
