| Properties | Image |
|---|
| MNX_ID | MNXM1119484 |
 |
| reference | chebi:156440 |
| formula | C26H38N7O17P3S |
| global charge | -4 |
| mol weight | 845.611 |
| InChIKey | AFGOUAJMIYVFTF-DJVIHCHSSA-J |
| InChI | InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-13,15,18-20,24,35-36H,2,5-11H2,1,3-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1 |
| SMILES | C=C(CC)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-13,15,18-20,24,35-36H,2,5-11H2,1,3-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][C:14](=[CH2:2])[C:25](=[O:38])[S:54][CH2:9][CH2:8][NH:28][C:16]([CH2:6][CH2:7][NH:29][C:23]([C@@H:20]([C:26]([CH3:3])([CH3:4])[CH2:11][O:47][P:53](=[O:44])([OH:45])[O:50][P:52](=[O:42])([OH:43])[O:46][CH2:10][C@@H:15]1[C@@H:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:35])[C@H:24]([n:33]2[cH:13][n:32][c:17]3[c:21]([NH2:27])[n:30][cH:12][n:31][c:22]32)[O:48]1)[OH:36])=[O:37])=[O:34] |
|