| Properties | Image |
|---|
| MNX_ID | MNXM1372597 |
 |
| reference | metacycM:CPD-14687 |
| formula | C31H46N7O19P3S |
| global charge | -4 |
| mol weight | 945.728 |
| InChIKey | CFIAMSAKPMQXNK-HSJNEKGZSA-J |
| InChI | InChI=1S/C31H50N7O19P3S/c1-4-5-6-7-18(39)12-19(40)13-22(42)61-11-10-33-21(41)8-9-34-29(45)26(44)31(2,3)15-54-60(51,52)57-59(49,50)53-14-20-25(56-58(46,47)48)24(43)30(55-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,20,24-26,30,43-44H,4-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t20-,24-,25-,26+,30-/m1/s1 |
| SMILES | CCCCCC(=O)CC(=O)CC(=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/C31H50N7O19P3S/c1-4-5-6-7-18(39)12-19(40)13-22(42)61-11-10-33-21(41)8-9-34-29(45)26(44)31(2,3)15-54-60(51,52)57-59(49,50)53-14-20-25(56-58(46,47)48)24(43)30(55-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,20,24-26,30,43-44H,4-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][C:18]([CH2:12][C:19]([CH2:13][C:22](=[O:42])[S:61][CH2:11][CH2:10][N:33]=[C:21]([CH2:8][CH2:9][N:34]=[C:29]([C@@H:26]([C:31]([CH3:2])([CH3:3])[CH2:15][O:54][P:60]([OH:51])(=[O:52])[O:57][P:59]([OH:49])(=[O:50])[O:53][CH2:14][C@@H:20]1[C@@H:25]([O:56][P:58]([OH:46])([OH:47])=[O:48])[C@@H:24]([OH:43])[C@H:30]([N:38]2[CH:17]=[N:37][C:23]3=[C:27]([NH2:32])[N:35]=[CH:16][N:36]=[C:28]32)[O:55]1)[OH:44])[OH:45])[OH:41])=[O:40])=[O:39] |
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