2-ethylpropanedioyl-CoA

Properties Image MNX_ID MNXM1554698 reference hmdb:HMDB0301613 formula C26H42N7O19P3S global charge 0 mol weight 881.641 InChIKey VUGZQVCBBBEZQE-UHFFFAOYSA-N InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43) SMILES CCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O MNX internals InChI (mnx) InChI=1/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14?,17?,18?,19?,23? SMILES (mnx) [CH3:1][CH2:4][CH:13]([C:24](=[O:38])[OH:39])[C:25](=[O:40])[S:56][CH2:8][CH2:7][N:28]=[C:15]([CH2:5][CH2:6][N:29]=[C:22]([CH:19]([C:26]([CH3:2])([CH3:3])[CH2:10][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:9][CH:14]1[CH:18]([O:51][P:53]([OH:41])([OH:42])=[O:43])[CH:17]([OH:35])[CH:23]([N:33]2[CH:12]=[N:32][C:16]3=[C:20]([NH2:27])[N:30]=[CH:11][N:31]=[C:21]32)[O:50]1)[OH:36])[OH:37])[OH:34]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0