| Properties | Image |
|---|
| MNX_ID | MNXM147781 |
 |
| reference | metacycM:CPD-15662 |
| formula | C32H50N7O18P3S |
| global charge | -4 |
| mol weight | 945.772 |
| InChIKey | ANVRIWFXMMCUPH-QYZXFXBMSA-J |
| InChI | InChI=1S/C32H54N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-21,25-27,31,40,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b10-9+/t20-,21-,25-,26-,27+,31-/m1/s1 |
| SMILES | CCCCCC/C=C/[C@@H](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/C32H54N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-21,25-27,31,40,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-9+/t20-,21-,25-,26-,27+,31-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]/[C@H:20]([CH2:15][C:23](=[O:42])[S:61][CH2:14][CH2:13][N:34]=[C:22]([CH2:11][CH2:12][N:35]=[C:30]([C@@H:27]([C:32]([CH3:2])([CH3:3])[CH2:17][O:54][P:60]([OH:51])(=[O:52])[O:57][P:59]([OH:49])(=[O:50])[O:53][CH2:16][C@@H:21]1[C@@H:26]([O:56][P:58]([OH:46])([OH:47])=[O:48])[C@@H:25]([OH:43])[C@H:31]([N:39]2[CH:19]=[N:38][C:24]3=[C:28]([NH2:33])[N:36]=[CH:18][N:37]=[C:29]32)[O:55]1)[OH:44])[OH:45])[OH:41])[OH:40] |
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