| Properties | Image |
|---|
| MNX_ID | MNXM1372598 |
 |
| reference | seedM:cpd31921 |
| formula | C31H46N7O19P3S |
| global charge | -4 |
| mol weight | 945.728 |
| InChIKey | HKARBOJODOFSOJ-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/h12,16-17,20,24-26,30,39,43-44H,4-11,13-15H2,1-3H3,(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](n2cnc3c(N)ncnc32)[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/h12,16-17,20,24-26,30,39,43-44H,4-11,13-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b18-12?/t20-,24-,25-,26+,30-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]([CH3:7])=[CH:8][C:9](=[CH2:10])[CH2:11][C:12](=[CH2:13])[CH2:14][CH2:15][CH2:16][CH2:17][C:18](=[CH2:19])[CH2:20][CH2:21][CH2:22][C:23](=[CH2:24])[C@@H:25]([CH3:26])[C:27]([CH3:28])([CH3:29])[CH2:30][CH2:31][N:32](=[NH:33])([NH2:34])[NH:35][N:36](=[NH:37])([NH2:38])[O:39][O:40][O@:41]1[O:42][O@:43]([O:44]2[O:45]=[O:46][O:47]3=[O:48]([OH:49])[O:50]=[O:51][O:52]=[O:53]23)[O@:54]([OH:55])[O@:56]1[O:57][P:58](=[PH:59])([PH2:60])[SH:61] |
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