| Properties | Image |
|---|
| MNX_ID | MNXM1048730 |
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| reference | slm:000741123 |
| formula | C50H91N3O15P2 |
| global charge | -2 |
| mol weight | 1036.232 |
| InChIKey | PWWFLBQFDTXTEH-HKGQUUBLSA-L |
| InChI | InChI=1S/C50H93N3O15P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h37-38,42-43,47-49,56-57H,3-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/p-2/t42-,43-,47-,48-,49-/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C50H93N3O15P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h37-38,42-43,47-49,56-57H,3-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/t42-,43-,47-,48-,49-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:46](=[O:55])[O:66][C@H:42]([CH2:39][O:63][C:45]([CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])=[O:54])[CH2:40][O:64][P:69]([OH:59])(=[O:60])[O:68][P:70]([OH:61])(=[O:62])[O:65][CH2:41][C@@H:43]1[C@@H:47]([OH:56])[C@@H:48]([OH:57])[C@H:49]([N:53]2[CH:38]=[CH:37][C:44](=[NH:51])[N:52]=[C:50]2[OH:58])[O:67]1 |
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