| Properties | Image |
|---|
| MNX_ID | MNXM1132262 |
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| reference | metacycM:CPD-22850 |
| formula | C25H36N7O19P3S |
| global charge | -4 |
| mol weight | 863.582 |
| InChIKey | ZGROLMKXHYZSAX-CITAKDKDSA-J |
| InChI | InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-4-3-15(35)27-5-6-55-16(36)7-13(34)8-33)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,33,37-38H,3-10H2,1-2H3,(H,27,35)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1 |
| SMILES | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CO |
MNX internals
| InChI (mnx) | InChI=1/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-4-3-15(35)27-5-6-55-16(36)7-13(34)8-33)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,33,37-38H,3-10H2,1-2H3,(H,27,35)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:25]([CH3:2])([CH2:10][O:48][P:54]([OH:45])(=[O:46])[O:51][P:53]([OH:43])(=[O:44])[O:47][CH2:9][C@@H:14]1[C@@H:19]([O:50][P:52]([OH:40])(=[O:41])[OH:42])[C@@H:18]([OH:37])[C@H:24]([n:32]2[cH:12][n:31][c:17]3[c:21]([NH2:26])[n:29][cH:11][n:30][c:22]32)[O:49]1)[C@H:20]([C:23]([NH:28][CH2:4][CH2:3][C:15]([NH:27][CH2:5][CH2:6][S:55][C:16]([CH2:7][C:13]([CH2:8][OH:33])=[O:34])=[O:36])=[O:35])=[O:39])[OH:38] |
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