hydrocaffeoyl-CoA

Properties Image MNX_ID MNXM146400 reference chebi:87137 formula C30H40N7O19P3S global charge -4 mol weight 927.669 InChIKey NDSCGRAEWDSLKF-FUEUKBNZSA-J InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/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=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1 SMILES (mnx) [CH3:1][C:30]([CH3:2])([CH2:13][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:12][C@@H:19]1[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:42])[C@H:29]([N:37]2[CH:15]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:14][N:35]=[C:27]32)[O:54]1)[C@H:25]([C:28](=[N:33][CH2:8][CH2:7][C:20](=[N:32][CH2:9][CH2:10][S:60][C:21]([CH2:6][CH2:4][C:16]1=[CH:11][C:18]([OH:39])=[C:17]([OH:38])[CH:5]=[CH:3]1)=[O:41])[OH:40])[OH:44])[OH:43]

Parent-child relations graph

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