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

(12S)-12-methyl-5,7,11,13,17-pentahydroxynonadec-2,8-dienoyl-[SpnE polyketide synthase]

Properties Image MNX_ID MNXM1562585 reference metacycM:12-Methyl-pentahydroxynonadec-2-8-dienoyl-SpnE formula C34H59N3O14PS*2 global charge -1 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)CC(O)/C=C/CC(O)[C@@H](C)C(O)CCCC(O)CC)C([*])=O MNX internals InChI (mnx) InChI=1/C36H66N3O14PS/c1-7-26(41)11-8-14-30(44)24(2)31(45)15-9-12-27(42)21-28(43)13-10-16-33(47)55-20-19-38-32(46)17-18-39-35(49)34(48)36(4,5)23-53-54(50,51)52-22-29(37-6)25(3)40/h9-10,12,16,24,26-31,34,37,41-45,48H,7-8,11,13-15,17-23H2,1-6H3,(H,38,46)(H,39,49)(H,50,51)/b12-9+,16-10+/t24-,26?,27?,28?,29-,30?,31?,34-/m0/s1/i3+1,6+1 SMILES (mnx) [CH3:1][CH2:5][CH:25]([CH2:9][13CH2:6][CH2:12][CH:28]([C@@H:23]([CH3:2])[CH:29]([CH2:13]/[CH:7]=[CH:10]/[CH:26]([CH2:19][CH:27]([CH2:11]/[CH:8]=[CH:14]/[C:31](=[O:45])[O:53][CH2:18][CH2:17][CH2:36][C:30]([CH2:15][CH2:16][NH:37][C:33]([C@H:32]([C:34]([13CH3:3])([CH3:4])[CH2:22][O:51][O:52]([OH:48])(=[O:49])[O:50][CH2:21][C@@H:24]([C:20](=[NH:38])[PH2:54])[CH2:35][SH:55])[OH:46])=[O:47])=[O:44])[OH:41])[OH:40])[OH:43])[OH:42])[NH2:39]

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:12-Methyl-pentahydroxynonadec-2-8-dienoyl-SpnE metacycM:12-Methyl-pentahydroxynonadec-2-8-dienoyl-SpnE	(12S)-12-methyl-5,7,11,13,17-pentahydroxynonadec-2,8-dienoyl-[SpnE polyketide synthase]