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acetoacetyl-CoA

MNXM725926 is deprecated and here replaced by MNXM1103802
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1103802 Image of MNXM1103802
referencechebi:57286
formulaC25H36N7O18P3S
global charge-4
mol weight847.583
InChIKeyOJFDKHTZOUZBOS-CITAKDKDSA-J
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1
SMILESCC(=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/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 Image of MNXM1103802
SMILES (mnx)[CH3:1][C:13]([CH2:8][C:16](=[O:35])[S:54][CH2:7][CH2:6][N:27]=[C:15]([CH2:4][CH2:5][N:28]=[C:23]([C@@H:20]([C:25]([CH3:2])([CH3:3])[CH2:10][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:9][C@@H:14]1[C@@H:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:36])[C@H:24]([N:32]2[CH:12]=[N:31][C:17]3=[C:21]([NH2:26])[N:29]=[CH:11][N:30]=[C:22]32)[O:48]1)[OH:37])[OH:38])[OH:34])=[O:33]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)48
in models (compartimentalized) 33
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-191293
reactomeM:R-ALL-191293
reactome:R-ALL-73871
reactomeM:R-ALL-73871
CHEBI:57286
chebi:57286
OJFDKHTZOUZBOS-CITAKDKDSA-J 		acetoacetyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
acetoacetyl-CoA tetraanion
acetoacetyl-CoA(4-)
acetoacetyl-coenzyme A(4-)

sabiork.compound:28134
sabiorkM:28134
OJFDKHTZOUZBOS-CITAKDKDSA-N 		3-Ketobutanoyl-CoA

bigg.metabolite:aacoa
biggM:aacoa
envipath:...d3d04866d6c9
envipathM:...d3d04866d6c9
OJFDKHTZOUZBOS-CITAKDKDSA-J
OJFDKHTZOUZBOS-CITAKDKDSA-N 		Acetoacetyl-CoA

seed.compound:cpd00279
seedM:cpd00279
OJFDKHTZOUZBOS-CITAKDKDSA-J 		Acetoacetyl-CoA
3-Acetoacetyl-CoA
3-acetoacetyl-CoA
Acetoacetyl coenzyme A
aacoa
acetoacetyl-CoA
acetoacetyl-S-CoA
hmdb:HMDB0001484
OJFDKHTZOUZBOS-CITAKDKDSA-N 		Acetoacetyl-CoA
3-Acetoacetyl-CoA
Acetoacetyl CoA
Acetoacetyl coenzyme A
S-Acetoacetyl-CoA
S-Acetoacetyl-coenzym a
S-Acetoacetyl-coenzyme A
acetoacetyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

sabiork.compound:2019
sabiorkM:2019
kegg.compound:C00332
keggC:C00332
OJFDKHTZOUZBOS-CITAKDKDSA-N 		Acetoacetyl-CoA
3-Acetoacetyl-CoA
Acetoacetyl coenzyme A

lipidmaps:LMFA07050030
lipidmapsM:LMFA07050030
OJFDKHTZOUZBOS-CITAKDKDSA-N 		Acetoacetyl-CoA
Acetoacetyl-CoA
CoA 4:1
O

vmhM:aacoa
vmhmetabolite:aacoa
OJFDKHTZOUZBOS-CITAKDKDSA-J 		Acetoacetyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosp

SLM:000000298
slm:000000298
OJFDKHTZOUZBOS-CITAKDKDSA-J 		acetoacetyl-CoA

CHEBI:15345
chebi:15345
OJFDKHTZOUZBOS-CITAKDKDSA-N 		acetoacetyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3-Acetoacetyl-CoA
Acetoacetyl coenzyme A
Acetoacetyl-CoA
S-Acetoacetyl-coenzym A
S-acetoacetyl-CoA
S-acetoacetyl-coenzyme A
acetoacetyl CoA

metacyc.compound:ACETOACETYL-COA
metacycM:ACETOACETYL-COA
OJFDKHTZOUZBOS-CITAKDKDSA-J 		acetoacetyl-CoA
3-acetoacetyl-CoA
acetoacetyl-S-CoA

hmdb:HMDB0011665
hmdb:HMDB01484
hmdb:HMDB11665
chebi:11756
chebi:13706
chebi:22173
chebi:2392
chebi:41333
biggM:M_aacoa
keggC:M_C00332
seedM:M_cpd00279
vmhM:M_aacoa 		secondary/obsolete/fantasy identifier