| Properties | Image |
|---|
| MNX_ID | MNXM738111 |
 |
| reference | chebi:80512 |
| formula | C28H46N7O18P3S |
| global charge | 0 |
| mol weight | 893.696 |
| InChIKey | OLZYNLSKRKFUJC-GPZVIVARSA-N |
| InChI | InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(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 |
| SMILES | CC(C)=CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(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:15]([CH3:2])=[CH:9][CH:16]([CH2:10][C:19](=[O:38])[S:57][CH2:8][CH2:7][N:30]=[C:18]([CH2:5][CH2:6][N:31]=[C:26]([CH:23]([C:28]([CH3:3])([CH3:4])[CH2:12][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:11][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:35]2[CH:14]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:13][N:33]=[C:25]32)[O:51]1)[OH:40])[OH:41])[OH:37])[OH:36] |
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