| Properties | Image |
|---|
| MNX_ID | MNXM732740 |
 |
| reference | envipathM:...a7a01b8f0930 |
| formula | C31H47N7O19P3S |
| global charge | -1 |
| mol weight | 946.736 |
| InChIKey | JKSPORUSQRTCNO-LSLGJYKGSA-M |
| InChI | InChI=1S/C31H48N7O19P3S/c1-17(12-20(40)41)30(2,3)8-6-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-1/b8-6+,17-12- |
| SMILES | C/C(=C/C(=O)[O-])C(C)(C)/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2N=CN=C3N)C(O)C1OP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C31H48N7O19P3S/c1-17(12-20(40)41)30(2,3)8-6-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b8-6+,17-12-/t18?,23?,24?,25?,29? |
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| SMILES (mnx) | [CH3:1]/[C:17](=[CH:12]/[C:20](=[O:40])[OH:41])[C:30]([CH3:2])([CH3:3])/[CH:8]=[CH:6]/[C:21](=[O:42])[S:61][CH2:11][CH2:10][N:33]=[C:19]([CH2:7][CH2:9][N:34]=[C:28]([CH:25]([C:31]([CH3:4])([CH3:5])[CH2:14][O:54][P:60]([OH:51])(=[O:52])[O:57][P:59]([OH:49])(=[O:50])[O:53][CH2:13][CH:18]1[CH:24]([O:56][P:58]([OH:46])([OH:47])=[O:48])[CH:23]([OH:43])[CH:29]([N:38]2[CH:16]=[N:37][C:22]3=[C:26]([NH2:32])[N:35]=[CH:15][N:36]=[C:27]32)[O:55]1)[OH:44])[OH:45])[OH:39] |
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