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3-hydroxy-5-oxohexanoyl-CoA

MNXM5524 is deprecated and here replaced by MNXM738113
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM738113 Image of MNXM738113
referencechebi:20052
formulaC27H44N7O19P3S
global charge0
mol weight895.668
InChIKeyLTOOEXBCTAXFSU-SNIDVWGTSA-N
InChIInChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1
SMILESCC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)(O)O
MNX internals
InChI (mnx)InChI=1/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1 Image of MNXM738113
SMILES (mnx)[CH3:1][C:14]([CH2:8][CH:15]([CH2:9][C:18](=[O:38])[S:57][CH2:7][CH2:6][N:29]=[C:17]([CH2:4][CH2:5][N:30]=[C:25]([C@@H:22]([C:27]([CH3:2])([CH3:3])[CH2:11][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:10][C@@H:16]1[C@@H:21]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:20]([OH:39])[C@H:26]([N:34]2[CH:13]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:12][N:32]=[C:24]32)[O:51]1)[OH:40])[OH:41])[OH:37])[OH:36])=[O:35]
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
IdentifierDescription

CHEBI:20052
chebi:20052
LTOOEXBCTAXFSU-SNIDVWGTSA-N 		3-hydroxy-5-oxohexanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Hydroxy-5-oxohexanoyl-CoA
3-hydroxy-5-oxohexanoyl-coenzyme A
adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-hydroxy-5-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester

kegg.compound:C16273
keggC:C16273
LTOOEXBCTAXFSU-SNIDVWGTSA-N 		3-Hydroxy-5-oxohexanoyl-CoA

seed.compound:cpd14989
seedM:cpd14989
LTOOEXBCTAXFSU-SNIDVWGTSA-J 		3-Hydroxy-5-oxohexanoyl-CoA
3-hydroxy-5- oxohexanoyl-CoA

metacyc.compound:CPD-20
metacycM:CPD-20
LTOOEXBCTAXFSU-SNIDVWGTSA-J 		3-hydroxy-5-oxohexanoyl-CoA

lipidmaps:LMFA07050210
lipidmapsM:LMFA07050210
LTOOEXBCTAXFSU-SNIDVWGTSA-N 		3-hydroxy-5-oxohexanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Hydroxy-5-oxohexanoyl-CoA
3-hydroxy-5-oxohexanoyl-coenzyme A
CoA 6:1
O2
adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-hydroxy-5-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester

keggC:M_C16273
seedM:M_cpd14989 		secondary/obsolete/fantasy identifier