| Properties | Image |
|---|
| MNX_ID | MNXM1364679 |
 |
| reference | sabiorkM:2711 |
| formula | C27H42N7O19P3S |
| global charge | 0 |
| mol weight | 893.652 |
| InChIKey | ZMMFWDHIXCPOHZ-XRYKKJIBSA-N |
| InChI | InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1 |
| SMILES | C/C(=C\C(=O)O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[C:14](=[CH:8]\[C:17](=[O:36])[OH:37])[CH2:9][C:18](=[O:38])[S:57][CH2:7][CH2:6][N:29]=[C:16]([CH2:4][CH2:5][N:30]=[C:25]([C@@H:22]([C:27]([CH3:2])([CH3:3])[CH2:11][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:10][C@@H:15]1[C@@H:21]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:20]([OH:39])[C@H:26]([N:34]2[CH:13]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:12][N:32]=[C:24]32)[O:51]1)[OH:40])[OH:41])[OH:35] |
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