trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

Properties Image MNX_ID MNXM1363897 reference keggC:C11945 formula C31H50N7O17P3S global charge 0 mol weight 917.762 InChIKey MPYXOYHSKAAPLW-AVJOVGNRSA-N InChI InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8+/t20-,23-,24-,25+,29-/m1/s1 SMILES C=C(C/C=C(\C)C(=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)C(C)C MNX internals InChI (mnx) InChI=1/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8+/t20-,23-,24-,25+,29-/m1/s1 SMILES (mnx) [CH3:1][CH:17]([CH3:2])[C:18](=[CH2:3])[CH2:7]/[CH:8]=[C:19](\[CH3:4])[C:30](=[O:43])[S:59][CH2:12][CH2:11][N:33]=[C:21]([CH2:9][CH2:10][N:34]=[C:28]([C@@H:25]([C:31]([CH3:5])([CH3:6])[CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:20]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:40])[C@H:29]([N:38]2[CH:16]=[N:37][C:22]3=[C:26]([NH2:32])[N:35]=[CH:15][N:36]=[C:27]32)[O:53]1)[OH:41])[OH:42])[OH:39]

Parent-child relations graph

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