4,8-dimethylnonanoyl-CoA

Properties Image MNX_ID MNXM1104447 reference chebi:77061 formula C32H52N7O17P3S global charge -4 mol weight 931.789 InChIKey YGNKJFPEXQCWDB-ANHZDMDASA-J InChI InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/t20?,21-,25-,26-,27+,31-/m1/s1 SMILES CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] MNX internals InChI (mnx) InChI=1/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27+,31-/m1/s1 SMILES (mnx) [CH3:1][CH:19]([CH3:2])[CH2:7][CH2:6][CH2:8][CH:20]([CH3:3])[CH2:9][CH2:10][C:23](=[O:41])[S:60][CH2:14][CH2:13][N:34]=[C:22]([CH2:11][CH2:12][N:35]=[C:30]([C@@H:27]([C:32]([CH3:4])([CH3:5])[CH2:16][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:15][C@@H:21]1[C@@H:26]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:25]([OH:42])[C@H:31]([N:39]2[CH:18]=[N:38][C:24]3=[C:28]([NH2:33])[N:36]=[CH:17][N:37]=[C:29]32)[O:54]1)[OH:43])[OH:44])[OH:40]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 12 in models (compartimentalized) 13