| Properties | Image |
|---|
| MNX_ID | MNXM1594029 |
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| reference | vmhM:ddkpge2coab1
vmhM:ddkpge2coab1 |
| formula | C39H58N7O20P3S |
| global charge | -4 |
| mol weight | 1069.911 |
| InChIKey | NUMXTNHEEYTIFI-MUBXMBCBSA-J |
| InChI | InChI=1S/C39H62N7O20P3S/c1-4-5-6-9-23(47)12-13-25-24(26(48)18-27(25)49)10-7-8-11-30(51)70-17-16-41-29(50)14-15-42-37(54)34(53)39(2,3)20-63-69(60,61)66-68(58,59)62-19-28-33(65-67(55,56)57)32(52)38(64-28)46-22-45-31-35(40)43-21-44-36(31)46/h8,11,21-22,24-25,27-28,32-34,38,49,52-53H,4-7,9-10,12-20H2,1-3H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/p-4/b11-8+/t24-,25-,27-,28-,32-,33-,34+,38-/m1/s1 |
| SMILES | CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C39H62N7O20P3S/c1-4-5-6-9-23(47)12-13-25-24(26(48)18-27(25)49)10-7-8-11-30(51)70-17-16-41-29(50)14-15-42-37(54)34(53)39(2,3)20-63-69(60,61)66-68(58,59)62-19-28-33(65-67(55,56)57)32(52)38(64-28)46-22-45-31-35(40)43-21-44-36(31)46/h8,11,21-22,24-25,27-28,32-34,38,49,52-53H,4-7,9-10,12-20H2,1-3H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/b11-8+/t24-,25-,27-,28-,32-,33-,34+,38-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:9][C:23]([CH2:12][CH2:13][C@@H:25]1[C@@H:24]([CH2:10][CH2:7]/[CH:8]=[CH:11]/[C:30](=[O:51])[S:70][CH2:17][CH2:16][NH:41][C:29]([CH2:14][CH2:15][NH:42][C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:20][O:63][P:69](=[O:60])([OH:61])[O:66][P:68](=[O:58])([OH:59])[O:62][CH2:19][C@@H:28]2[C@@H:33]([O:65][P:67]([OH:55])([OH:56])=[O:57])[C@@H:32]([OH:52])[C@H:38]([n:46]3[cH:22][n:45][c:31]4[c:35]([NH2:40])[n:43][cH:21][n:44][c:36]43)[O:64]2)[OH:53])=[O:54])=[O:50])[C:26](=[O:48])[CH2:18][C@H:27]1[OH:49])=[O:47] |
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