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3-oxooctanoyl-CoA

MNXM706 is deprecated and here replaced by MNXM1093448
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1093448 Image of MNXM1093448
referencechebi:62619
formulaC29H44N7O18P3S
global charge-4
mol weight903.691
InChIKeyWPIVBCGRGVNDDT-CECATXLMSA-J
InChIInChI=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
SMILESCCCCCC(=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/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)/t18-,22-,23-,24+,28-/m1/s1 Image of MNXM1093448
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][C:17]([CH2:12][C:20](=[O:39])[S:58][CH2:11][CH2:10][N:31]=[C:19]([CH2:8][CH2:9][N:32]=[C:27]([C@@H:24]([C:29]([CH3:2])([CH3:3])[CH2:14][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:13][C@@H:18]1[C@@H:23]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:22]([OH:40])[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:52]1)[OH:41])[OH:42])[OH:38])=[O:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)13
in models (compartimentalized) 13
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62619
chebi:62619
WPIVBCGRGVNDDT-CECATXLMSA-J 		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
WPIVBCGRGVNDDT-CECATXLMSA-J 		3-Oxo-Octanoyl Coenzyme A

bigg.metabolite:3oocoa
biggM:3oocoa
kegg.compound:C05267
keggC:C05267
WPIVBCGRGVNDDT-CECATXLMSA-J
WPIVBCGRGVNDDT-CECATXLMSA-N 		3-Oxooctanoyl-CoA

lipidmaps:LMFA07050249
lipidmapsM:LMFA07050249
WPIVBCGRGVNDDT-CECATXLMSA-N 		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
WPIVBCGRGVNDDT-CECATXLMSA-N 		3-Oxooctanoyl-CoA
3-Ketooctanoyl-CoA
hmdb:HMDB0003941
WPIVBCGRGVNDDT-CECATXLMSA-J 		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
WPIVBCGRGVNDDT-CECATXLMSA-J 		3-Oxooctanoyl-CoA
3-oxooctanoyl-CoA
3oocoa

vmhM:3oocoa
vmhmetabolite:3oocoa
vmhM:HC01406
vmhmetabolite:HC01406
WPIVBCGRGVNDDT-CECATXLMSA-J
WPIVBCGRGVNDDT-FFJUWABQSA-J 		3-Oxooctanoyl-CoA
{[(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)phosphory

bigg.metabolite:o3xooctcoa
biggM:o3xooctcoa
WPIVBCGRGVNDDT-CECATXLMSA-N 		3-oxo-octanoyl-coa

metacyc.compound:CPD0-2106
metacycM:CPD0-2106
SLM:000001026
slm:000001026
WPIVBCGRGVNDDT-CECATXLMSA-J 		3-oxooctanoyl-CoA

reactome:R-ALL-77328
reactomeM:R-ALL-77328
CHEBI:28264
chebi:28264
WPIVBCGRGVNDDT-CECATXLMSA-N 		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
vmhM:M_3oocoa
vmhM:M_HC01406 		secondary/obsolete/fantasy identifier