| Properties | Image |
|---|
| MNX_ID | MNXM14589 |
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| reference | metacycM:3-METHYLBENZOYL-COA |
| formula | C29H38N7O17P3S |
| global charge | -4 |
| mol weight | 881.644 |
| InChIKey | BNTJLEDGDXBMSM-SXQYHYLKSA-J |
| InChI | InChI=1S/C29H42N7O17P3S/c1-16-5-4-6-17(11-16)28(41)57-10-9-31-19(37)7-8-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-6,11,14-15,18,21-23,27,38-39H,7-10,12-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,21-,22-,23+,27-/m1/s1 |
| SMILES | CC1=CC=CC(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/C29H42N7O17P3S/c1-16-5-4-6-17(11-16)28(41)57-10-9-31-19(37)7-8-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-6,11,14-15,18,21-23,27,38-39H,7-10,12-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23+,27-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:16]1=[CH:11][C:17]([C:28](=[O:41])[S:57][CH2:10][CH2:9][N:31]=[C:19]([CH2:7][CH2:8][N:32]=[C:26]([C@@H:23]([C:29]([CH3:2])([CH3:3])[CH2:13][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:12][C@@H:18]2[C@@H:22]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:21]([OH:38])[C@H:27]([N:36]3[CH:15]=[N:35][C:20]4=[C:24]([NH2:30])[N:33]=[CH:14][N:34]=[C:25]43)[O:51]2)[OH:39])[OH:40])[OH:37])=[CH:6][CH:4]=[CH:5]1 |
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