| Properties | Image |
|---|
| MNX_ID | MNXM164159 |
 |
| reference | metacycM:CPD-15689 |
| formula | C33H50N7O17P3S |
| global charge | -4 |
| mol weight | 941.784 |
| InChIKey | ZSJRXHRCABOSNC-UOVVPLBNSA-J |
| InChI | InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b10-9+,13-12+/t22-,26-,27-,28+,32-/m1/s1 |
| SMILES | CCCCCC/C=C/C/C=C/C(=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/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b10-9+,13-12+/t22-,26-,27-,28+,32-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]/[CH2:11]/[CH:12]=[CH:13]/[C:24](=[O:42])[S:61][CH2:17][CH2:16][N:35]=[C:23]([CH2:14][CH2:15][N:36]=[C:31]([C@@H:28]([C:33]([CH3:2])([CH3:3])[CH2:19][O:54][P:60]([OH:51])(=[O:52])[O:57][P:59]([OH:49])(=[O:50])[O:53][CH2:18][C@@H:22]1[C@@H:27]([O:56][P:58]([OH:46])([OH:47])=[O:48])[C@@H:26]([OH:43])[C@H:32]([N:40]2[CH:21]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:20][N:38]=[C:30]32)[O:55]1)[OH:44])[OH:45])[OH:41] |
|