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3-oxooctanoyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM1093448

	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	13

formula

C₂₉H₄₄N₇O₁₈P₃S

charge

-4

mass

903.16983

reference

chebi:62619

InChIKey

WPIVBCGRGVNDDT-CECATXLMSA-J

InChI

InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1

SMILES

CCCCCC(=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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62619 chebi:62619	3-oxooctanoyl-CoA 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} 3-ketooctanoyl-CoA(4-) 3-oxooctanoyl-CoA(4-)
bigg.metabolite:HC01406 biggM:HC01406	3-Oxo-Octanoyl Coenzyme A
bigg.metabolite:3oocoa biggM:3oocoa kegg.compound:C05267 keggC:C05267	3-Oxooctanoyl-CoA
lipidmaps:LMFA07050249 lipidmapsM:LMFA07050249	3-Oxooctanoyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} 3-ketooctanoyl-CoA 3-ketooctanoyl-coenzyme A 3-oxooctanoyl-coenzyme A CoA 8:1 O
sabiork.compound:2744 sabiorkM:2744	3-Oxooctanoyl-CoA 3-Ketooctanoyl-CoA
hmdb:HMDB0003941	3-Oxooctanoyl-CoA 3-Ketooctanoyl-CoA 3-Ketooctanoyl-coenzyme A 3-Oxooctanoyl coenzyme A 3-Oxooctanoyl-coenzyme A S-(3-Oxooctanoate S-(3-Oxooctanoate) CoA S-(3-Oxooctanoate) coenzyme A S-(3-Oxooctanoic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
seed.compound:cpd03121 seedM:cpd03121	3-Oxooctanoyl-CoA 3-oxooctanoyl-CoA 3oocoa
bigg.metabolite:o3xooctcoa biggM:o3xooctcoa	3-oxo-octanoyl-coa
metacyc.compound:CPD0-2106 metacycM:CPD0-2106 SLM:000001026 slm:000001026	3-oxooctanoyl-CoA
reactome:R-ALL-77328 reactomeM:R-ALL-77328 CHEBI:28264 chebi:28264	3-oxooctanoyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} 3-Oxooctanoyl-CoA 3-ketooctanoyl-CoA 3-ketooctanoyl-coenzyme A 3-oxooctanoyl-coenzyme A
hmdb:HMDB03941 chebi:1645 chebi:20175 biggM:M_3oocoa biggM:M_HC01406 biggM:M_o3xooctcoa keggC:M_C05267 seedM:M_cpd03121	secondary/obsolete/fantasy identifier