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dodecanoyl-CoA

PropertiesImage
MNX_IDMNXM1092909 Image of MNXM1092909
referencechebi:57375
formulaC33H54N7O17P3S
global charge-4
mol weight945.816
InChIKeyYMCXGHLSVALICC-GMHMEAMDSA-J
InChIInChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1
SMILESCCCCCCCCCCCC(=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/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1 Image of MNXM1092909
SMILES (mnx)[CH:1]1([N:38]2[N:39]3=[O:41]([O:43]=[N:40]2)[O:44]([OH:47])=[O:46][O:45]=[O:42]3)[CH2:2][C@H:4]([CH2:32][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][PH:60]([O:49][O:50][O:51][O:52][O:53][O:54][O:55][O:56][O:57][PH:58][PH2:59])=[S:61])=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([CH2:33][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)93
in models (compartimentalized) 57
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-2534041
reactomeM:R-ALL-2534041
reactome:R-ALL-77261
reactomeM:R-ALL-77261
CHEBI:57375
chebi:57375
YMCXGHLSVALICC-GMHMEAMDSA-J 		dodecanoyl-CoA
3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)
dodecanoyl-CoA(4-)
dodecanoyl-coenzyme A(4-)
lauroyl-CoA tetraanion
lauroyl-CoA(4-)
lauroyl-coenzyme A(4-)

bigg.metabolite:dodeccoa
biggM:dodeccoa
YMCXGHLSVALICC-GMHMEAMDSA-N 		Dodecanoyl-CoA

bigg.metabolite:ddcacoa
biggM:ddcacoa
YMCXGHLSVALICC-GMHMEAMDSA-J 		Dodecanoyl-CoA (n-C12:0CoA)

vmhM:ddcacoa
vmhM:ddcacoa
vmhmetabolite:ddcacoa
vmhmetabolite:ddcacoa
YMCXGHLSVALICC-GMHMEAMDSA-J 		Dodecanoyl-CoA (n-C12:0CoA)
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)p
hmdb:HMDB0003571
YMCXGHLSVALICC-GMHMEAMDSA-N 		Lauroyl-CoA
C12:0-CoA
Dodecanoyl-CoA
Dodecanoyl-coenzyme A
Lauroyl coenzyme A
Lauroyl-coenzyme A
coenzyme A, S-Dodecanoate
coenzyme A, S-Dodecanoic acid
lauroyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

lipidmaps:LMFA07050340
lipidmapsM:LMFA07050340
YMCXGHLSVALICC-GMHMEAMDSA-N 		Lauroyl-CoA
CoA 12:0
Dodecanoyl-CoA

seed.compound:cpd01260
seedM:cpd01260
YMCXGHLSVALICC-GMHMEAMDSA-J 		Lauroyl-CoA
Dodecanoyl-CoA
Dodecanoyl-CoA (n-C12:0CoA)
Lauroyl coenzyme A
ddcoa
dodecanoyl-CoA
dodecanoyl-CoA (n-C12:0CoA)
lauroyl coenzyme A
lauroyl-CoA

sabiork.compound:2322
sabiorkM:2322
kegg.compound:C01832
keggC:C01832
YMCXGHLSVALICC-GMHMEAMDSA-N 		Lauroyl-CoA
Dodecanoyl-CoA
Lauroyl coenzyme A

SLM:000000649
slm:000000649
YMCXGHLSVALICC-GMHMEAMDSA-J 		dodecanoyl-CoA

CHEBI:15521
chebi:15521
YMCXGHLSVALICC-GMHMEAMDSA-N 		lauroyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
C12:0-CoA
Dodecanoyl-CoA
Lauroyl coenzyme A
Lauroyl-CoA
Lauroyl-coenzyme A
coenzyme A, S-dodecanoate
dodecanoyl-coenzyme A

metacyc.compound:LAUROYLCOA-CPD
metacycM:LAUROYLCOA-CPD
YMCXGHLSVALICC-GMHMEAMDSA-J 		lauroyl-CoA
dodecanoyl-CoA
dodecanoyl-CoA (n-C12:0CoA)
lauroyl coenzyme A

hmdb:HMDB03571
chebi:14188
chebi:14501
chebi:25014
chebi:41874
chebi:6392
biggM:M_ddcacoa
biggM:M_dodeccoa
keggC:M_C01832
seedM:M_cpd01260
vmhM:M_ddcacoa 		secondary/obsolete/fantasy identifier