| Properties | Image |
|---|
| MNX_ID | MNXM1132260 |
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| reference | metacycM:CPD-22847 |
| formula | C23H34N7O18P3S |
| global charge | -4 |
| mol weight | 821.545 |
| InChIKey | KLHKNYVUTZICKN-GRFIIANRSA-J |
| InChI | InChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(32)25-5-6-52-14(33)7-31)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,31,34-35H,3-9H2,1-2H3,(H,25,32)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/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)CO |
MNX internals
| InChI (mnx) | InChI=1/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(32)25-5-6-52-14(33)7-31)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,31,34-35H,3-9H2,1-2H3,(H,25,32)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:23]([CH3:2])([CH2:9][O:45][P:51]([OH:42])(=[O:43])[O:48][P:50]([OH:40])(=[O:41])[O:44][CH2:8][C@@H:12]1[C@@H:17]([O:47][P:49]([OH:37])(=[O:38])[OH:39])[C@@H:16]([OH:34])[C@H:22]([n:30]2[cH:11][n:29][c:15]3[c:19]([NH2:24])[n:27][cH:10][n:28][c:20]32)[O:46]1)[C@H:18]([C:21]([NH:26][CH2:4][CH2:3][C:13]([NH:25][CH2:5][CH2:6][S:52][C:14]([CH2:7][OH:31])=[O:33])=[O:32])=[O:36])[OH:35] |
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