概要
| 表記: | retinoic acid |
| 別名: | trans Retinoic acid |
| 組成式: | C20 H28 O2 |
| 電荷: | 0 |
| 化学式量: | 300.435 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | retinoic acid |
| OpenEye OEToolkits | 1.7.6 | (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic 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 | 12.01 | C1C(=C(C(C)(CC1)C)[C@H]=[C@H]C(=[C@H]\C=C\C(=C\C(O)=O)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ |
| InChIKey | InChI | 1.03 | SHGAZHPCJJPHSC-YCNIQYBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC1 |
| SMILES | CACTVS | 3.385 | CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C |
