| Properties | Image |
|---|
| MNX_ID | MNXM9629 |
 |
| reference | metacycM:CPD-9771 |
| formula | C28H44N8O17P3S |
| global charge | -3 |
| mol weight | 889.688 |
| InChIKey | ISMXOVVYLAOVER-FPVIQYCMSA-K |
| InChI | InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-7-6-18(37)30-8-10-57-19(38)11-16-5-4-9-35(16)3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)36-15-34-20-24(29)32-14-33-25(20)36/h14-17,21-23,27,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-3/t16?,17-,21-,22-,23+,27-/m1/s1 |
| SMILES | C[NH+]1CCCC1CC(=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/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-7-6-18(37)30-8-10-57-19(38)11-16-5-4-9-35(16)3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)36-15-34-20-24(29)32-14-33-25(20)36/h14-17,21-23,27,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,21-,22-,23+,27-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:28]([CH3:2])([CH2:13][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:12][C@@H:17]1[C@@H:22]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:21]([OH:39])[C@H:27]([N:36]2[CH:15]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:14][N:33]=[C:25]32)[O:51]1)[C@H:23]([C:26](=[N:31][CH2:7][CH2:6][C:18](=[N:30][CH2:8][CH2:10][S:57][C:19]([CH2:11][CH:16]1[CH2:5][CH2:4][CH2:9][N:35]1[CH3:3])=[O:38])[OH:37])[OH:41])[OH:40] |
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