(3R)-hydroxy-(11Z)-eicosenoyl-CoA

Properties Image MNX_ID MNXM145825 reference chebi:76387 formula C41H68N7O18P3S global charge -4 mol weight 1072.015 InChIKey PREOMQKNJXWCLZ-ZHLMIUQRSA-J InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 SMILES CCCCCCCC/C=C\CCCCCCC[C@@H](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/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 SMILES (mnx) [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][C@H:29]([CH2:24][C:32](=[O:51])[S:70][CH2:23][CH2:22][N:43]=[C:31]([CH2:20][CH2:21][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:26][O:63][P:69]([OH:60])(=[O:61])[O:66][P:68]([OH:58])(=[O:59])[O:62][CH2:25][C@@H:30]1[C@@H:35]([O:65][P:67]([OH:55])([OH:56])=[O:57])[C@@H:34]([OH:52])[C@H:40]([N:48]2[CH:28]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:27][N:46]=[C:38]32)[O:64]1)[OH:53])[OH:54])[OH:50])[OH:49]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0