| Properties | Image |
|---|
| MNX_ID | MNXM147388 |
 |
| reference | metacycM:CPD-16937 |
| formula | C26H40N8O18P3S |
| global charge | -3 |
| mol weight | 877.633 |
| InChIKey | USHTXQXRLUTZHZ-ZMHDXICWSA-K |
| InChI | InChI=1S/C26H43N8O18P3S/c1-26(2,21(39)24(40)30-6-5-16(36)29-7-8-56-17(37)4-3-14(35)9-27)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-13,15,19-21,25,38-39H,3-11,27H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-3/t15-,19-,20-,21+,25-/m1/s1 |
| SMILES | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)C[NH3+] |
MNX internals
| InChI (mnx) | InChI=1/C26H43N8O18P3S/c1-26(2,21(39)24(40)30-6-5-16(36)29-7-8-56-17(37)4-3-14(35)9-27)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-13,15,19-21,25,38-39H,3-11,27H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,19-,20-,21+,25-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:26]([CH3:2])([CH2:11][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:10][C@@H:15]1[C@@H:20]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:19]([OH:38])[C@H:25]([N:34]2[CH:13]=[N:33][C:18]3=[C:22]([NH2:28])[N:31]=[CH:12][N:32]=[C:23]32)[O:50]1)[C@H:21]([C:24](=[N:30][CH2:6][CH2:5][C:16](=[N:29][CH2:7][CH2:8][S:56][C:17]([CH2:4][CH2:3][C:14]([CH2:9][NH2:27])=[O:35])=[O:37])[OH:36])[OH:40])[OH:39] |
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