| Properties | Image |
|---|
| MNX_ID | MNXM1372581 |
 |
| reference | seedM:cpd31093 |
| formula | C33H48N7O20P3S |
| global charge | -4 |
| mol weight | 987.765 |
| InChIKey | DTGVYTMCDVEHDE-GMHMEAMDSA-J |
| InChI | InChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h13,17-18,22,26-28,32,42,46-47H,4-12,14-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-4/t22-,26-,27-,28+,32-/m1/s1 |
| SMILES | CCCCCC(=O)CC(O)=CC(=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=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h13,17-18,22,26-28,32,42,46-47H,4-12,14-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/b20-13?/t22-,26-,27-,28+,32-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][C:19]([CH2:12][C:20](=[CH:13][C:21]([CH2:14][C:24](=[O:45])[S:64][CH2:11][CH2:10][N:35]=[C:23]([CH2:8][CH2:9][N:36]=[C:31]([C@@H:28]([C:33]([CH3:2])([CH3:3])[CH2:16][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:15][C@@H:22]1[C@@H:27]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:26]([OH:46])[C@H:32]([N:40]2[CH:18]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:17][N:38]=[C:30]32)[O:58]1)[OH:47])[OH:48])[OH:44])=[O:43])[OH:42])=[O:41] |
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