5-oxo-furan-2-acetyl-CoA

Properties Image MNX_ID MNXM14927 reference chebi:49304 formula C27H42N7O19P3S global charge 0 mol weight 893.652 InChIKey NTLIHRNVJLBCQK-FOLKQPSDSA-N InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,15-,20-,21-,22+,26-/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)CC1CCC(=O)O1 MNX internals InChI (mnx) InChI=1/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,15-,20-,21-,22+,26-/m1/s1 SMILES (mnx) [CH3:1][C:27]([CH3:2])([CH2:11][O:49][P:56]([OH:46])(=[O:47])[O:53][P:55]([OH:44])(=[O:45])[O:48][CH2:10][C@@H:15]1[C@@H:21]([O:52][P:54]([OH:41])([OH:42])=[O:43])[C@@H:20]([OH:38])[C@H:26]([N:34]2[CH:13]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:12][N:32]=[C:24]32)[O:51]1)[C@H:22]([C:25](=[N:30][CH2:6][CH2:5][C:16](=[N:29][CH2:7][CH2:8][S:57][C:18]([CH2:9][CH:14]1[CH2:3][CH2:4][C:17](=[O:36])[O:50]1)=[O:37])[OH:35])[OH:40])[OH:39]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0