[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA

Properties Image MNX_ID MNXM731573 reference chebi:64784 formula C31H44N7O18P3S global charge -4 mol weight 927.713 InChIKey QRPFCCJPSQOMPY-WNZSEHGDSA-J InChI InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,19+,23+,24+,25-,29+/m0/s1 SMILES CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C1(C)C MNX internals InChI (mnx) InChI=1/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,19+,23+,24+,25-,29+/m0/s1 SMILES (mnx) [CH3:1][C:16]1=[CH:10][C:18](=[O:39])[C@H:17]([CH2:11][C:21](=[O:41])[S:60][CH2:9][CH2:8][N:33]=[C:20]([CH2:6][CH2:7][N:34]=[C:28]([C@@H:25]([C:30]([CH3:2])([CH3:3])[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]2[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:42])[C@H:29]([N:38]3[CH:15]=[N:37][C:22]4=[C:26]([NH2:32])[N:35]=[CH:14][N:36]=[C:27]43)[O:54]2)[OH:43])[OH:44])[OH:40])[C:31]1([CH3:4])[CH3:5]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0