| Properties | Image |
|---|
| MNX_ID | MNXM164149 |
 |
| reference | metacycM:CPD-19033 |
| formula | C26H38N7O17P3S |
| global charge | -4 |
| mol weight | 845.611 |
| InChIKey | UAZZEQYXDRQHBP-XGXNYEOVSA-J |
| InChI | InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-15,18-20,24,35-36H,1,6-11H2,2-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1 |
| SMILES | C=CC(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](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-15,18-20,24,35-36H,1,6-11H2,2-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1 |
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| SMILES (mnx) | [CH2:1]=[CH:5][CH:14]([CH3:2])[C:25](=[O:38])[S:54][CH2:9][CH2:8][N:28]=[C:16]([CH2:6][CH2:7][N:29]=[C:23]([C@@H:20]([C:26]([CH3:3])([CH3:4])[CH2:11][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:10][C@@H:15]1[C@@H:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:35])[C@H:24]([N:33]2[CH:13]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:12][N:31]=[C:22]32)[O:48]1)[OH:36])[OH:37])[OH:34] |
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