3-oxo-2-methylhexadecanoyl-CoA

Properties Image MNX_ID MNXM146935 reference chebi:86042 formula C38H62N7O18P3S global charge -4 mol weight 1029.934 InChIKey WUWKXNAGPVGNAF-PDKNGGRYSA-J InChI InChI=1S/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t25?,27-,30-,31-,32+,36-/m1/s1 SMILES CCCCCCCCCCCCCC(=O)C(C)C(=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/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,27-,30-,31-,32+,36-/m1/s1 SMILES (mnx) [CH3:1][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][C:26]([CH:25]([CH3:2])[C:37](=[O:51])[S:67][CH2:20][CH2:19][N:40]=[C:28]([CH2:17][CH2:18][N:41]=[C:35]([C@@H:32]([C:38]([CH3:3])([CH3:4])[CH2:22][O:60][P:66]([OH:57])(=[O:58])[O:63][P:65]([OH:55])(=[O:56])[O:59][CH2:21][C@@H:27]1[C@@H:31]([O:62][P:64]([OH:52])([OH:53])=[O:54])[C@@H:30]([OH:48])[C@H:36]([N:45]2[CH:24]=[N:44][C:29]3=[C:33]([NH2:39])[N:42]=[CH:23][N:43]=[C:34]32)[O:61]1)[OH:49])[OH:50])[OH:47])=[O:46]

Parent-child relations graph

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