| Properties | Image |
|---|
| MNX_ID | MNXM10353 |
 |
| reference | keggC:C21459 |
| formula | C31H44N7O20P3S |
| global charge | 0 |
| mol weight | 959.711 |
| InChIKey | NWKKCROQKYNXQZ-GVNCYCPWSA-N |
| InChI | InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t20-,24-,25-,26+,30-/m1/s1 |
| SMILES | COC1=C(O)C=C(O)C(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)(O)O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t20-,24-,25-,26+,30-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:31]([CH3:2])([CH2:13][O:55][P:61]([OH:51])(=[O:52])[O:58][P:60]([OH:49])(=[O:50])[O:54][CH2:12][C@@H:20]1[C@@H:25]([O:57][P:59]([OH:46])([OH:47])=[O:48])[C@@H:24]([OH:43])[C@H:30]([N:38]2[CH:15]=[N:37][C:23]3=[C:27]([NH2:32])[N:35]=[CH:14][N:36]=[C:28]32)[O:56]1)[C@H:26]([C:29](=[N:34][CH2:7][CH2:6][C:21](=[N:33][CH2:8][CH2:9][S:62][C:22](/[CH:5]=[CH:4]/[C:16]1=[CH:10][C:19]([O:53][CH3:3])=[C:18]([OH:40])[CH:11]=[C:17]1[OH:39])=[O:42])[OH:41])[OH:45])[OH:44] |
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