| Properties | Image |
|---|
| MNX_ID | MNXM1369071 |
 |
| reference | keggC:C12203 |
| formula | C31H44N7O20P3S |
| global charge | 0 |
| mol weight | 959.711 |
| InChIKey | ILSPFIPSQSFPCN-VYBUCKLUSA-N |
| InChI | InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1 |
| SMILES | COC1=C(O)C(O)=CC(/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)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1 |
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| 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:19]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:22]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:20](=[N:33][CH2:8][CH2:9][S:62][C:21](/[CH:5]=[CH:4]/[C:16]1=[CH:10][C:17]([OH:39])=[C:23]([OH:42])[C:18]([O:53][CH3:3])=[CH:11]1)=[O:41])[OH:40])[OH:45])[OH:44] |
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