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3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde

Properties Image Occurences in reactions MNX_ID MNXM1377256 #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0 formula C29H44N7O19P3S charge 0 mass 919.68 reference keggC:C19946 InChIKey XYGQIZWAZKPGNV-ZVEAYUPDSA-N InChI InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b4-3-/t18-,22-,23-,24+,28-/m1/s1 SMILES [CH3:1][C:29]([CH3:2])([CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:18]1[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:41])[C@H:28]([n:36]2[cH:16][n:35][c:21]3[c:25]([NH2:30])[n:33][cH:15][n:34][c:26]32)[O:53]1)[C@H:24]([C:27](=[N:32][CH2:8][CH2:7][C:19](=[N:31][CH2:9][CH2:11][S:59][C:20]([CH2:12][C:17]([CH2:6]/[CH:4]=[CH:3]\[CH2:5][CH:10]=[O:37])=[O:38])=[O:40])[OH:39])[OH:43])[OH:42]

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Similar chemical compounds in external resources

Identifier	Description
kegg.compound:C19946 keggC:C19946	3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
seed.compound:cpd21185 seedM:cpd21185	3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde (5Z)-3,8-dioxooct-5-enoyl-CoA 3-oxo-5,6-dehydrosuberyl-CoA semialdehyde 3-oxo-5,6-didehydrosuberyl-CoA semialdehyde
metacyc.compound:CPDMETA-13650 metacycM:CPDMETA-13650	3-oxo-5,6-didehydrosuberyl-CoA semialdehyde (5Z)-3,8-dioxooct-5-enoyl-CoA
keggC:M_C19946 seedM:M_cpd21185	secondary/obsolete/fantasy identifier