| Properties | Image |
|---|
| MNX_ID | MNXM148603 |
 |
| reference | metacycM:CPD-15650 |
| formula | C38H62N7O17P3S |
| global charge | -4 |
| mol weight | 1013.935 |
| InChIKey | KFMWWNZRDBMYES-HEVZYKJKSA-J |
| InChI | InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b10-9+/t27-,31-,32-,33+,37-/m1/s1 |
| SMILES | CCCCCC/C=C/CCCCCCCCC(=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/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b10-9+/t27-,31-,32-,33+,37-/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][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][C:29](=[O:47])[S:66][CH2:22][CH2:21][N:40]=[C:28]([CH2:19][CH2:20][N:41]=[C:36]([C@@H:33]([C:38]([CH3:2])([CH3:3])[CH2:24][O:59][P:65]([OH:56])(=[O:57])[O:62][P:64]([OH:54])(=[O:55])[O:58][CH2:23][C@@H:27]1[C@@H:32]([O:61][P:63]([OH:51])([OH:52])=[O:53])[C@@H:31]([OH:48])[C@H:37]([N:45]2[CH:26]=[N:44][C:30]3=[C:34]([NH2:39])[N:42]=[CH:25][N:43]=[C:35]32)[O:60]1)[OH:49])[OH:50])[OH:46] |
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