3-hydroxydecanoyl-CoA

Properties Image MNX_ID MNXM10026 reference chebi:86041 formula C31H50N7O18P3S global charge -4 mol weight 933.761 InChIKey HIVSMYZAMUNFKZ-OUDFDEKCSA-J InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19?,20-,24-,25-,26+,30-/m1/s1 SMILES CCCCCCCC(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/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19?,20-,24-,25-,26+,30-/m1/s1 SMILES (mnx) [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH:19]([CH2:14][C:22](=[O:41])[S:60][CH2:13][CH2:12][N:33]=[C:21]([CH2:10][CH2:11][N:34]=[C:29]([C@@H:26]([C:31]([CH3:2])([CH3:3])[CH2:16][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:15][C@@H:20]1[C@@H:25]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:24]([OH:42])[C@H:30]([N:38]2[CH:18]=[N:37][C:23]3=[C:27]([NH2:32])[N:35]=[CH:17][N:36]=[C:28]32)[O:54]1)[OH:43])[OH:44])[OH:40])[OH:39]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 1