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decanoyl-CoA

PropertiesImage
MNX_IDMNXM1092836 Image of MNXM1092836
referencechebi:61430
formulaC31H50N7O17P3S
global charge-4
mol weight917.762
InChIKeyCNKJPHSEFDPYDB-HSJNEKGZSA-J
InChIInChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t20-,24-,25-,26+,30-/m1/s1
SMILESCCCCCCCCCC(=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-]
MNX internals
InChI (mnx)InChI=1/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1 Image of MNXM1092836
SMILES (mnx)[CH:1]1([N:38]2[O:39]3=[O:41]([O:43]=[O:40]2)[O:44]([OH:47])=[O:46][O:45]=[O:42]3)[CH2:2][C@H:4]([NH:32][CH2:25][C:31]([CH2:24][C:30]([CH2:23][CH2:17][C:19]([CH3:18])([CH3:20])[C@H:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][O:48][O:50](=[O:49])[O:51][O:52][O:53][O:54][O:55][PH:56][PH:57][PH:58][SH:59])=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([NH:33][N:36]([NH2:34])([NH2:35])=[NH:37])[CH:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)69
in models (compartimentalized) 42
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61430
chebi:61430
CNKJPHSEFDPYDB-HSJNEKGZSA-J 		decanoyl-CoA
decanoyl-CoA tetraanion
decanoyl-CoA(4-)
decanoyl-coenzyme A tetraanion
decanoyl-coenzyme A(4-)

bigg.metabolite:deccoa
biggM:deccoa
sabiork.compound:2751
sabiorkM:2751
kegg.compound:C05274
keggC:C05274
CNKJPHSEFDPYDB-HSJNEKGZSA-J
CNKJPHSEFDPYDB-HSJNEKGZSA-N 		Decanoyl-CoA

bigg.metabolite:dcacoa
biggM:dcacoa
CNKJPHSEFDPYDB-HSJNEKGZSA-J 		Decanoyl-CoA (n-C10:0CoA)
hmdb:HMDB0006404
CNKJPHSEFDPYDB-HSJNEKGZSA-N 		Decanoyl-CoA (n-C10:0CoA)
Decanoyl coenzyme A monohydrate
Decanoyl-CoA
Decanoyl-coenzyme A
S-Decanoate
S-Decanoate coenzyme A
S-Decanoic acid
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

vmhM:dcacoa
vmhM:dcacoa
vmhmetabolite:dcacoa
vmhmetabolite:dcacoa
CNKJPHSEFDPYDB-HSJNEKGZSA-J 		Decanoyl-CoA (n-C10:0CoA)
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphor

seed.compound:cpd03128
seedM:cpd03128
CNKJPHSEFDPYDB-HSJNEKGZSA-J 		Decanoyl-CoA
Decanoyl-CoA (n-C10:0CoA)
dccoa
decanoyl-CoA

metacyc.compound:CPD-10267
metacycM:CPD-10267
SLM:000000709
slm:000000709
CNKJPHSEFDPYDB-HSJNEKGZSA-J 		decanoyl-CoA

lipidmaps:LMFA07050313
lipidmapsM:LMFA07050313
CNKJPHSEFDPYDB-HSJNEKGZSA-N 		decanoyl-CoA
10:0-CoA
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
C10:0-CoA
CoA 10:0
Coenzyme A, S-decanoate
Decanoyl-coenzyme A
capryl-CoA
capryl-coenzyme A

reactome:R-ALL-77308
reactomeM:R-ALL-77308
CHEBI:28493
chebi:28493
CNKJPHSEFDPYDB-HSJNEKGZSA-N 		decanoyl-CoA
10:0-CoA
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
C10:0-CoA
Coenzyme A, S-decanoate
Decanoyl-CoA
Decanoyl-coenzyme A
capryl-CoA
capryl-coenzyme A
hmdb:HMDB0304325
CNKJPHSEFDPYDB-HSJNEKGZSA-N 		decanoyl-CoA
10:0-CoA
C10:0-CoA
Capryl-CoA
Capryl-coenzyme A
Decanoyl-coenzyme A
coenzyme A, S-Decanoate
coenzyme A, S-Decanoic acid
decanoyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB06404
chebi:23575
chebi:4348
biggM:M_dcacoa
biggM:M_deccoa
keggC:M_C05274
seedM:M_cpd03128
vmhM:M_dcacoa 		secondary/obsolete/fantasy identifier