| Properties | Image |
|---|
| MNX_ID | MNXM147710 |
 |
| reference | metacycM:CPD-18078 |
| formula | C30H38N7O20P3S |
| global charge | -4 |
| mol weight | 941.652 |
| InChIKey | SYWCHDHDSJLGJL-VWNJLPARSA-J |
| InChI | InChI=1S/C30H42N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)4-3-15-9-17(39)18(40)10-16(15)38)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9-10,13-14,19,23-25,29,38-40,43-44H,5-8,11-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-4/b4-3+/t19-,23-,24-,25+,29-/m1/s1 |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C1=CC(O)=C(O)C=C1O |
MNX internals
| InChI (mnx) | InChI=1/C30H42N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)4-3-15-9-17(39)18(40)10-16(15)38)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9-10,13-14,19,23-25,29,38-40,43-44H,5-8,11-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/b4-3+/t19-,23-,24-,25+,29-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:30]([CH3:2])([CH2:12][O:54][P:60]([OH:51])(=[O:52])[O:57][P:59]([OH:49])(=[O:50])[O:53][CH2:11][C@@H:19]1[C@@H:24]([O:56][P:58]([OH:46])([OH:47])=[O:48])[C@@H:23]([OH:43])[C@H:29]([N:37]2[CH:14]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:13][N:35]=[C:27]32)[O:55]1)[C@H:25]([C:28](=[N:33][CH2:6][CH2:5][C:20](=[N:32][CH2:7][CH2:8][S:61][C:21](/[CH:4]=[CH:3]/[C:15]1=[CH:9][C:17]([OH:39])=[C:18]([OH:40])[CH:10]=[C:16]1[OH:38])=[O:42])[OH:41])[OH:45])[OH:44] |
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