3-phenylpropanoyl-CoA

Properties Image MNX_ID MNXM8128 reference chebi:85676 formula C30H40N7O17P3S global charge -4 mol weight 895.671 InChIKey HYSDRCZPYSOWME-FUEUKBNZSA-J InChI InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/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)CCC1=CC=CC=C1 MNX internals InChI (mnx) InChI=1/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1 SMILES (mnx) [CH3:1][C:30]([CH3:2])([CH2:15][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:14][C@@H:19]1[C@@H:24]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:23]([OH:40])[C@H:29]([N:37]2[CH:17]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:16][N:35]=[C:27]32)[O:52]1)[C@H:25]([C:28](=[N:33][CH2:11][CH2:10][C:20](=[N:32][CH2:12][CH2:13][S:58][C:21]([CH2:9][CH2:8][C:18]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)=[O:39])[OH:38])[OH:42])[OH:41]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 7 in models (compartimentalized) 0