| Properties | Image |
|---|
| MNX_ID | MNXM11404 |
 |
| reference | metacycM:CPD-10473 |
| formula | C26H41N7O17P3S2 |
| global charge | -3 |
| mol weight | 880.702 |
| InChIKey | MVWHJSIFNIUPBH-ZMHDXICWSA-K |
| InChI | InChI=1S/C26H44N7O17P3S2/c1-26(2,21(37)24(38)29-7-5-16(34)28-8-9-54-17(35)6-10-55(3)4)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,5-12H2,1-4H3,(H7-,27,28,29,30,31,34,38,39,40,41,42,43,44,45)/p-3/t15-,19-,20-,21+,25-/m1/s1 |
| SMILES | C[S+](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C26H44N7O17P3S2/c1-26(2,21(37)24(38)29-7-5-16(34)28-8-9-54-17(35)6-10-55(3)4)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,5-12H2,1-4H3,(H7-,27,28,29,30,31,34,38,39,40,41,42,43,44,45)/t15-,19-,20-,21+,25-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:26]([CH3:2])([CH2:12][O:47][P:53](=[O:44])([O-:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:11][C@@H:15]1[C@@H:20]([O:49][P:51](=[O:39])([OH:40])[OH:41])[C@@H:19]([OH:36])[C@H:25]([N:33]2[CH:14]=[N:32][C:18]3=[C:22]([NH2:27])[N:30]=[CH:13][N:31]=[C:23]32)[O:48]1)[C@H:21]([C:24](=[N:29][CH2:7][CH2:5][C:16](=[N:28][CH2:8][CH2:9][S:54][C:17]([CH2:6][CH2:10][S+:55]([CH3:3])[CH3:4])=[O:35])[OH:34])[OH:38])[OH:37] |
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