3-oxododecanedioyl-CoA

Properties Image MNX_ID MNXM146106 reference chebi:76346 formula C33H49N7O20P3S global charge -5 mol weight 988.773 InChIKey GTCFNNJOLWAWQQ-HTKIKNFPSA-I InChI InChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-5/t21-,26-,27-,28+,32-/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)CC(=O)CCCCCCCCC(=O)[O-] MNX internals InChI (mnx) InChI=1/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t21-,26-,27-,28+,32-/m1/s1 SMILES (mnx) [CH3:1][C:33]([CH3:2])([CH2:17][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:16][C@@H:21]1[C@@H:27]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:26]([OH:46])[C@H:32]([N:40]2[CH:19]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:18][N:38]=[C:30]32)[O:58]1)[C@H:28]([C:31](=[N:36][CH2:12][CH2:11][C:22](=[N:35][CH2:13][CH2:14][S:64][C:24]([CH2:15][C:20]([CH2:9][CH2:7][CH2:5][CH2:3][CH2:4][CH2:6][CH2:8][CH2:10][C:23](=[O:43])[OH:44])=[O:41])=[O:45])[OH:42])[OH:48])[OH:47]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 1