| Properties | Image |
|---|
| MNX_ID | MNXM4927 |
 |
| reference | chebi:84198 |
| formula | C35H58N7O18P3S |
| global charge | -4 |
| mol weight | 989.869 |
| InChIKey | OXBHKMHNDGRDCZ-JIFARLPCSA-J |
| InChI | InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23?,24-,28-,29-,30+,34-/m1/s1 |
| SMILES | CCCCCCCCCCCC(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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23?,24-,28-,29-,30+,34-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH:23]([CH2:18][C:26](=[O:45])[S:64][CH2:17][CH2:16][N:37]=[C:25]([CH2:14][CH2:15][N:38]=[C:33]([C@@H:30]([C:35]([CH3:2])([CH3:3])[CH2:20][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:19][C@@H:24]1[C@@H:29]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:28]([OH:46])[C@H:34]([N:42]2[CH:22]=[N:41][C:27]3=[C:31]([NH2:36])[N:39]=[CH:21][N:40]=[C:32]32)[O:58]1)[OH:47])[OH:48])[OH:44])[OH:43] |
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