6-Carboxyhex-2-enoyl-CoA

Properties Image MNX_ID MNXM1371487 reference keggC:C06723 formula C28H44N7O19P3S global charge 0 mol weight 907.679 InChIKey JLSPXYVUFSDGNY-RGWPIYMPSA-N InChI InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/b7-5+/t16-,21-,22-,23+,27-/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)/C=C/CCCC(=O)O MNX internals InChI (mnx) InChI=1/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/b7-5+/t16-,21-,22-,23+,27-/m1/s1 SMILES (mnx) [CH3:1][C:28]([CH3:2])([CH2:13][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:16]1[C@@H:22]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:21]([OH:40])[C@H:27]([N:35]2[CH:15]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:14][N:33]=[C:25]32)[O:52]1)[C@H:23]([C:26](=[N:31][CH2:9][CH2:8][C:17](=[N:30][CH2:10][CH2:11][S:58][C:19](/[CH:7]=[CH:5]/[CH2:3][CH2:4][CH2:6][C:18](=[O:37])[OH:38])=[O:39])[OH:36])[OH:42])[OH:41]

Parent-child relations graph

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