acetyl 2'-(5''-phosphoribosyl)-3'-dephospho-CoA

Properties Image MNX_ID MNXM102336 reference chebi:65336 formula C28H42N7O21P3S global charge -4 mol weight 937.661 InChIKey WOVNUYQNJCXFOM-FHTDTEFWSA-J InChI InChI=1S/C28H46N7O21P3S/c1-13(36)60-7-6-30-16(37)4-5-31-25(42)22(41)28(2,3)10-52-59(48,49)56-58(46,47)51-9-15-19(39)21(26(53-15)35-12-34-17-23(29)32-11-33-24(17)35)55-27-20(40)18(38)14(54-27)8-50-57(43,44)45/h11-12,14-15,18-22,26-27,38-41H,4-10H2,1-3H3,(H,30,37)(H,31,42)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14-,15-,18-,19-,20-,21-,22+,26-,27+/m1/s1 SMILES 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]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C28H46N7O21P3S/c1-13(36)60-7-6-30-16(37)4-5-31-25(42)22(41)28(2,3)10-52-59(48,49)56-58(46,47)51-9-15-19(39)21(26(53-15)35-12-34-17-23(29)32-11-33-24(17)35)55-27-20(40)18(38)14(54-27)8-50-57(43,44)45/h11-12,14-15,18-22,26-27,38-41H,4-10H2,1-3H3,(H,30,37)(H,31,42)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14-,15-,18-,19-,20-,21-,22+,26-,27+/m1/s1 SMILES (mnx) [CH3:1][C:13](=[O:36])[S:60][CH2:7][CH2:6][N:30]=[C:16]([CH2:4][CH2:5][N:31]=[C:25]([C@@H:22]([C:28]([CH3:2])([CH3:3])[CH2:10][O:52][P:59]([OH:48])(=[O:49])[O:56][P:58]([OH:46])(=[O:47])[O:51][CH2:9][C@@H:15]1[C@@H:19]([OH:39])[C@@H:21]([O:55][C@H:27]2[C@H:20]([OH:40])[C@H:18]([OH:38])[C@@H:14]([CH2:8][O:50][P:57]([OH:43])([OH:44])=[O:45])[O:54]2)[C@H:26]([N:35]2[CH:12]=[N:34][C:17]3=[C:23]([NH2:29])[N:32]=[CH:11][N:33]=[C:24]32)[O:53]1)[OH:41])[OH:42])[OH:37]

Parent-child relations graph

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