(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA

Properties Image MNX_ID MNXM146247 reference chebi:84904 formula C39H62N7O18P3S global charge -4 mol weight 1041.945 InChIKey HJEGYLSHIKPENR-DAXVLCLXSA-J InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b4-3-,9-7-/t28-,32-,33-,34+,38-/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)CCCCCCC/C=C\C/C=C\CCCCCO MNX internals InChI (mnx) InChI=1/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1 SMILES (mnx) [CH3:1][C:39]([CH3:2])([CH2:25][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:24][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:27]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:26][N:44]=[C:36]32)[O:62]1)[C@H:34]([C:37](=[N:42][CH2:20][CH2:19][C:29](=[N:41][CH2:21][CH2:23][S:68][C:30]([CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6]/[CH:4]=[CH:3]\[CH2:5]/[CH:7]=[CH:9]\[CH2:11][CH2:13][CH2:15][CH2:17][CH2:22][OH:47])=[O:49])[OH:48])[OH:52])[OH:51]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0