| Properties | Image |
|---|
| MNX_ID | MNXM731085 |
 |
| reference | chebi:80460 |
| formula | C33H52N7O18P3S |
| global charge | 0 |
| mol weight | 959.799 |
| InChIKey | WQKKCPPNDKSAIU-GEMOIUKOSA-N |
| InChI | InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-/t19-,20+,22-,26-,27-,28?,32-/m1/s1 |
| SMILES | CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)SCCNC(=O)CCNC(=O)C(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/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-/t19-,20+,22-,26-,27-,28?,32-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:7][C@H:20]1[C@@H:19]([CH2:14][C:24](=[O:43])[S:62][CH2:13][CH2:12][N:35]=[C:23]([CH2:10][CH2:11][N:36]=[C:31]([CH:28]([C:33]([CH3:2])([CH3:3])[CH2:16][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:15][C@@H:22]2[C@@H:27]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:26]([OH:44])[C@H:32]([N:40]3[CH:18]=[N:39][C:25]4=[C:29]([NH2:34])[N:37]=[CH:17][N:38]=[C:30]43)[O:56]2)[OH:45])[OH:46])[OH:42])[CH2:8][CH2:9][C:21]1=[O:41] |
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