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

(2E)-3-[(2R,3R)-3-hydroxybutan-2-yl]pent-2-enedioyl-[PedI polyketide synthase]

Properties Image MNX_ID MNXM743983 reference metacycM:PedI-intermediate-3 formula C23H36N3O12PS*2 global charge -2 mol weight   InChIKey   InChI   SMILES [*]N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C(\CC(=O)[O-])[C@@H](C)[C@@H](C)O)C([*])=O MNX internals InChI (mnx) InChI=1/C25H44N3O12PS/c1-15(16(2)29)18(11-21(32)33)12-22(34)42-10-9-27-20(31)7-8-28-24(36)23(35)25(4,5)14-40-41(37,38)39-13-19(26-6)17(3)30/h12,15-16,19,23,26,29,35H,7-11,13-14H2,1-6H3,(H,27,31)(H,28,36)(H,32,33)(H,37,38)/b18-12+/t15-,16+,19-,23-/m0/s1/i3+1,6+1 SMILES (mnx) [CH3:1][CH:14]([C@@H:15]([CH3:2])[NH2:28])/[C:16]([CH2:9][C:19](=[O:30])[OH:31])=[CH:10]\[C:20](=[O:32])[O:40][CH2:8][CH2:7][CH2:25][C:18]([CH2:5][13CH2:6][NH:26][C:22]([C@H:21]([C:23]([13CH3:3])([CH3:4])[CH2:13][O:38][O:39]([OH:35])(=[O:36])[O:37][CH2:12][C@@H:17]([C:11](=[NH:27])[PH2:41])[CH2:24][SH:42])[OH:33])=[O:34])=[O:29]

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:PedI-intermediate-3 metacycM:PedI-intermediate-3	(2E)-3-[(2R,3R)-3-hydroxybutan-2-yl]pent-2-enedioyl-[PedI polyketide synthase]