**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

a carboxyphthiodiolenone-[(phenol)carboxyphthiodiolenone synthase]

Properties Image MNX_ID MNXM166779 reference metacycM:Carboxyphthiodiolenone-PpsAE formula C39H68N3O12PS*3 global charge -1 mol weight   InChIKey   InChI   SMILES [*]CCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(\C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OC[C@H](N[*])C([*])=O MNX internals InChI (mnx) InChI=1/C42H78N3O12PS/c1-8-9-10-11-12-13-14-15-16-17-18-22-34(47)28-35(48)23-20-19-21-31(2)38(50)32(3)41(53)59-27-26-44-37(49)24-25-45-40(52)39(51)42(5,6)30-57-58(54,55)56-29-36(43-7)33(4)46/h21,32,34-36,39,43,47-48,51H,8-20,22-30H2,1-7H3,(H,44,49)(H,45,52)(H,54,55)/b31-21+/t32?,34-,35-,36+,39+/m1/s1/i1+1,4+1,7+1 SMILES (mnx) [13CH3:1][C:14]([CH3:2])([CH2:9][CH2:25][C:26]([CH3:22])(=[CH2:23])[CH2:24][CH2:8][C@H:10]([13C:7](=[CH2:18])[CH3:28])[CH2:15][CH3:29])[C@H:12]([C:13]([CH2:17][13CH2:4][CH2:3][C:11]([CH2:16][CH2:5][CH2:6][CH2:27][O:55]([O:51]([CH3:31])[O:54](/[O:50]([CH3:30])=[O:46]/[NH:44][NH:45][O:48][O:53]([O:49][O:52]([O:47][NH:43][CH2:42][CH2:41][CH2:40][CH2:39][CH2:38][CH2:37][CH2:36][CH2:35][CH2:34][CH2:33][CH3:32])[OH:56])[OH:57])=[PH:58])=[S:59])=[CH2:19])=[CH2:21])[CH3:20]

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:Carboxyphthiodiolenone-PpsAE metacycM:Carboxyphthiodiolenone-PpsAE	a carboxyphthiodiolenone-[(phenol)carboxyphthiodiolenone synthase]