MDE
概要
| 表記: | 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A |
| 組成式: | C33 H55 N7 O18 P3 S2 |
| 電荷: | 1 |
| 化学式量: | 994.877 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 | 6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3R,5S,10R,20E,23S)-3,5,10-trihydroxy-8,8-dimethyl-3,5-dioxido-9,14,19,26-tetraoxo-23-pentyl-2,4,6-trioxa-18,24-dithia-11,15-diaza-3,5-diphosphahexacos-20-en-1-yl]tetrahydrofuran-2-yl}-7H-purin-9-ium (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-3,3-dimethyl-2-oxo-butyl]amino]propanoylamino]ethyl] (E,5S)-5-(2-oxoethylsulfanyl)dec-2-enethioate |
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=CCSC(CCCCC)C/C=C/C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC[C@@H](C/C=C/C(=O)SCCNC(=O)CCN[C@H](O)C(=O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O |
| SMILES | CACTVS | 3.341 | CCCCC[CH](CC=CC(=O)SCCNC(=O)CCN[CH](O)C(=O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[n+]2c[nH]c3c2ncnc3N)O)OP(=O)(O)O)O)SCC=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC(CC=CC(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)[n+]2c[nH]c3c2ncnc3N)O)OP(=O)(O)O)O)SCC=O |
| InChI | InChI | 1.03 | InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1 |
| InChIKey | InChI | 1.03 | IJSMUHMCIYOVMM-UAQBTBCQSA-O |
