| Properties | Image |
|---|
| MNX_ID | MNXM1594035 |
 |
| reference | vmhM:ddkpgf2coab3
vmhM:ddkpgf2coab3 |
| formula | C39H60N7O21P3S |
| global charge | -4 |
| mol weight | 1087.926 |
| InChIKey | BSQPMSXRQQJRSC-CELALISUSA-J |
| InChI | InChI=1S/C39H64N7O21P3S/c1-4-5-6-7-22(47)8-10-24-25(27(50)17-26(24)49)11-9-23(48)16-30(52)71-15-14-41-29(51)12-13-42-37(55)34(54)39(2,3)19-64-70(61,62)67-69(59,60)63-18-28-33(66-68(56,57)58)32(53)38(65-28)46-21-45-31-35(40)43-20-44-36(31)46/h20-21,24-28,32-34,38,49-50,53-54H,4-19H2,1-3H3,(H,41,51)(H,42,55)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)/p-4/t24-,25-,26-,27+,28-,32-,33-,34+,38-/m1/s1 |
| SMILES | CCCCCC(=O)CC[C@@H]1[C@@H](CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@@H](O)C[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C39H64N7O21P3S/c1-4-5-6-7-22(47)8-10-24-25(27(50)17-26(24)49)11-9-23(48)16-30(52)71-15-14-41-29(51)12-13-42-37(55)34(54)39(2,3)19-64-70(61,62)67-69(59,60)63-18-28-33(66-68(56,57)58)32(53)38(65-28)46-21-45-31-35(40)43-20-44-36(31)46/h20-21,24-28,32-34,38,49-50,53-54H,4-19H2,1-3H3,(H,41,51)(H,42,55)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)/t24-,25-,26-,27+,28-,32-,33-,34+,38-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][C:22]([CH2:8][CH2:10][C@@H:24]1[C@@H:25]([CH2:11][CH2:9][C:23]([CH2:16][C:30](=[O:52])[S:71][CH2:15][CH2:14][NH:41][C:29]([CH2:12][CH2:13][NH:42][C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:19][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:18][C@@H:28]2[C@@H:33]([O:66][P:68]([OH:56])([OH:57])=[O:58])[C@@H:32]([OH:53])[C@H:38]([n:46]3[cH:21][n:45][c:31]4[c:35]([NH2:40])[n:43][cH:20][n:44][c:36]43)[O:65]2)[OH:54])=[O:55])=[O:51])=[O:48])[C@@H:27]([OH:50])[CH2:17][C@H:26]1[OH:49])=[O:47] |
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