| Properties | Image |
|---|
| MNX_ID | MNXM147859 |
 |
| reference | metacycM:CPD-15666 |
| formula | C34H52N7O17P3S |
| global charge | -4 |
| mol weight | 955.811 |
| InChIKey | OOSDLBAXVXKFIB-GTUBXKNVSA-J |
| InChI | InChI=1S/C34H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-4/b10-9-,14-13+/t23-,27-,28-,29+,33-/m1/s1 |
| SMILES | CCCCCC/C=C\CC/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/C34H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/b10-9-,14-13+/t23-,27-,28-,29+,33-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12]/[CH:13]=[CH:14]/[C:25](=[O:43])[S:62][CH2:18][CH2:17][N:36]=[C:24]([CH2:15][CH2:16][N:37]=[C:32]([C@@H:29]([C:34]([CH3:2])([CH3:3])[CH2:20][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:19][C@@H:23]1[C@@H:28]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:27]([OH:44])[C@H:33]([N:41]2[CH:22]=[N:40][C:26]3=[C:30]([NH2:35])[N:38]=[CH:21][N:39]=[C:31]32)[O:56]1)[OH:45])[OH:46])[OH:42] |
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