| Properties | Image |
|---|
| MNX_ID | MNXM167757 |
 |
| reference | sabiorkM:18816 |
| formula | C28H42N7O18P3S |
| global charge | 0 |
| mol weight | 889.664 |
| InChIKey | ZZJUUVMUQVPHBB-SVHODSNWSA-N |
| InChI | InChI=1S/C28H42N7O18P3S/c1-28(2,23(39)26(40)31-8-7-18(36)30-9-11-57-19(37)6-5-16-4-3-10-48-16)13-50-56(46,47)53-55(44,45)49-12-17-22(52-54(41,42)43)21(38)27(51-17)35-15-34-20-24(29)32-14-33-25(20)35/h3-4,10,14-15,17,21-23,27,38-39H,5-9,11-13H2,1-2H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1 |
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC1=CC=CO1 |
MNX internals
| InChI (mnx) | InChI=1/C28H42N7O18P3S/c1-28(2,23(39)26(40)31-8-7-18(36)30-9-11-57-19(37)6-5-16-4-3-10-48-16)13-50-56(46,47)53-55(44,45)49-12-17-22(52-54(41,42)43)21(38)27(51-17)35-15-34-20-24(29)32-14-33-25(20)35/h3-4,10,14-15,17,21-23,27,38-39H,5-9,11-13H2,1-2H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:28]([CH3:2])([CH2:13][O:50][P:56]([OH:46])(=[O:47])[O:53][P:55]([OH:44])(=[O:45])[O:49][CH2:12][C@@H:17]1[C@@H:22]([O:52][P:54]([OH:41])([OH:42])=[O:43])[C@@H:21]([OH:38])[C@H:27]([N:35]2[CH:15]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:14][N:33]=[C:25]32)[O:51]1)[C@H:23]([C:26](=[N:31][CH2:8][CH2:7][C:18](=[N:30][CH2:9][CH2:11][S:57][C:19]([CH2:6][CH2:5][C:16]1=[CH:4][CH:3]=[CH:10][O:48]1)=[O:37])[OH:36])[OH:40])[OH:39] |
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