| Properties | Image |
|---|
| MNX_ID | MNXM166068 |
 |
| reference | biggM:CE2417 |
| formula | C35H54N7O18P3S |
| global charge | -4 |
| mol weight | 985.837 |
| InChIKey | TUMMXOLSCVKROK-IGNRKQBUSA-J |
| InChI | InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-25(44)64-17-15-37-34(48)56-22-41-32(47)29(46)35(2,3)14-16-61(49,50)60-63(54,55)57-19-24-28(59-62(51,52)53)27(45)33(58-24)42-21-40-26-30(36)38-20-39-31(26)42/h8-9,11-12,20-21,23-24,27-29,33,43,45-46H,4-7,10,13-19,22H2,1-3H3,(H,37,48)(H,41,47)(H,49,50)(H,54,55)(H2,36,38,39)(H2,51,52,53)/p-4/b9-8-,12-11-/t23?,24?,27?,28?,29?,33-/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\CC(O)CC(=O)SCCNC(=O)OCNC(=O)C(O)C(C)(C)CCP(=O)([O-])OP(=O)([O-])OCC1O[C@H](N2C=NC3=C2N=CN=C3N)C(O)C1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-25(44)64-17-15-37-34(48)56-22-41-32(47)29(46)35(2,3)14-16-61(49,50)60-63(54,55)57-19-24-28(59-62(51,52)53)27(45)33(58-24)42-21-40-26-30(36)38-20-39-31(26)42/h8-9,11-12,20-21,23-24,27-29,33,43,45-46H,4-7,10,13-19,22H2,1-3H3,(H,37,48)(H,41,47)(H,49,50)(H,54,55)(H2,36,38,39)(H2,51,52,53)/b9-8-,12-11-/t23?,24?,27?,28?,29?,33-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH:23]([CH2:18][C:25](=[O:44])[S:64][CH2:17][CH2:15][N:37]=[C:34]([OH:48])[O:56][CH2:22][N:41]=[C:32]([CH:29]([C:35]([CH3:2])([CH3:3])[CH2:14][CH2:16][P:61]([OH:49])(=[O:50])[O:60][P:63]([OH:54])(=[O:55])[O:57][CH2:19][CH:24]1[CH:28]([O:59][P:62]([OH:51])([OH:52])=[O:53])[CH:27]([OH:45])[C@@H:33]([N:42]2[CH:21]=[N:40][C:26]3=[C:30]([NH2:36])[N:38]=[CH:20][N:39]=[C:31]32)[O:58]1)[OH:46])[OH:47])[OH:43] |
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