CB6
概要
| 表記: | (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid |
| 組成式: | C17 H18 O6 S |
| 電荷: | 0 |
| 化学式量: | 350.386 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 | (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.6.1 | (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic 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)C3(O)C=C(OCc2sc1ccc(cc1c2)C)C(O)C(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.352 | Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C(O)=O)cc2c1 |
| SMILES | CACTVS | 3.352 | Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C(O)=O)cc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1ccc2c(c1)cc(s2)COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/t12-,15+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | BNUWPGVZRDEWEX-ISTRZQFTSA-N |
