A1LWD
Summary
| Name: | O-desmethyl mycophenolic acid |
| Synonyms: | (~{E})-4-methyl-6-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]hex-4-enoic acid |
| Formula: | C16 H18 O6 |
| Formal charge: | 0 |
| Formula weight: | 306.311 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-4-methyl-6-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]hex-4-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18) |
| InChIKey | InChI | 1.06 | MHSRNZSBNXFMLF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(/CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O |
| SMILES | CACTVS | 3.385 | CC(CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2c(c(c(c1O)C/C=C(\C)/CCC(=O)O)O)C(=O)OC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2c(c(c(c1O)CC=C(C)CCC(=O)O)O)C(=O)OC2 |
