MJA
概要
| 表記: | (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid |
| 別名: | Monacolin J acid |
| 組成式: | C19 H30 O5 |
| 電荷: | 0 |
| 化学式量: | 338.439 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(O)C12)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1 |
| SMILES | CACTVS | 3.341 | C[CH]1C[CH](O)[CH]2[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH](C)C=CC2=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(C2C(C(C=CC2=C1)C)CCC(CC(CC(=O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | FJQFRDAWQRBFCG-IRUSZSJRSA-N |
