| Properties | Image |
|---|
| MNX_ID | MNXM9416 |
 |
| reference | metacycM:3-METHYLBENZYLSUCCINYL-COA |
| formula | C33H43N7O19P3S |
| global charge | -5 |
| mol weight | 966.726 |
| InChIKey | OQNWWRUKIDSNIG-ANHZDMDASA-I |
| InChI | InChI=1S/C33H48N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11,16-17,20-21,25-27,31,44-45H,7-10,12-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/t20?,21-,25-,26-,27+,31-/m1/s1 |
| SMILES | CC1=CC=CC(CC(CC(=O)[O-])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/C33H48N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11,16-17,20-21,25-27,31,44-45H,7-10,12-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t20?,21-,25-,26-,27+,31-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:18]1=[CH:11][C:19]([CH2:12][CH:20]([CH2:13][C:23](=[O:42])[OH:43])[C:32](=[O:47])[S:63][CH2:10][CH2:9][N:35]=[C:22]([CH2:7][CH2:8][N:36]=[C:30]([C@@H:27]([C:33]([CH3:2])([CH3:3])[CH2:15][O:56][P:62]([OH:53])(=[O:54])[O:59][P:61]([OH:51])(=[O:52])[O:55][CH2:14][C@@H:21]2[C@@H:26]([O:58][P:60]([OH:48])([OH:49])=[O:50])[C@@H:25]([OH:44])[C@H:31]([N:40]3[CH:17]=[N:39][C:24]4=[C:28]([NH2:34])[N:37]=[CH:16][N:38]=[C:29]43)[O:57]2)[OH:45])[OH:46])[OH:41])=[CH:6][CH:4]=[CH:5]1 |
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