3-oxoisooctadecanoyl-CoA(4-)

Properties Image MNX_ID MNXM101878 reference chebi:71426 formula C39H64N7O18P3S global charge -4 mol weight 1043.961 InChIKey VWIBFNJZEONKKS-LFZQUHGESA-J InChI InChI=1S/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1 SMILES CC(C)CCCCCCCCCCCCC(=O)CC(=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/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1 SMILES (mnx) [CH3:1][CH:26]([CH3:2])[CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][C:27]([CH2:21][C:30](=[O:49])[S:68][CH2:20][CH2:19][N:41]=[C:29]([CH2:17][CH2:18][N:42]=[C:37]([C@@H:34]([C:39]([CH3:3])([CH3:4])[CH2:23][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:22][C@@H:28]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:50])[C@H:38]([N:46]2[CH:25]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:24][N:44]=[C:36]32)[O:62]1)[OH:51])[OH:52])[OH:48])=[O:47]

Parent-child relations graph

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