octacosanoyl-CoA

Properties Image MNX_ID MNXM145792 reference chebi:74141 formula C49H86N7O17P3S global charge -4 mol weight 1170.248 InChIKey HZPQKTICJQVCSW-YLJNVRNNSA-J InChI InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/t38-,42-,43-,44+,48-/m1/s1 SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/t38-,42-,43-,44+,48-/m1/s1 SMILES (mnx) [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][C:40](=[O:58])[S:77][CH2:33][CH2:32][N:51]=[C:39]([CH2:30][CH2:31][N:52]=[C:47]([C@@H:44]([C:49]([CH3:2])([CH3:3])[CH2:35][O:70][P:76]([OH:67])(=[O:68])[O:73][P:75]([OH:65])(=[O:66])[O:69][CH2:34][C@@H:38]1[C@@H:43]([O:72][P:74]([OH:62])([OH:63])=[O:64])[C@@H:42]([OH:59])[C@H:48]([N:56]2[CH:37]=[N:55][C:41]3=[C:45]([NH2:50])[N:53]=[CH:36][N:54]=[C:46]32)[O:71]1)[OH:60])[OH:61])[OH:57]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 3