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CoA

PropertiesImage
MNX_IDMNXM727276 Image of MNXM727276
referencechebi:57287
formulaC21H32N7O16P3S
global charge-4
mol weight763.509
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-J
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCS
MNX internals
InChI (mnx)InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 Image of MNXM727276
SMILES (mnx)[C@@H:1]1([O:38]2[O:39]3=[O:41]([O:43]=[O:40]2)[O:44]([PH2:47])=[P:46][P:45]=[O:42]3)[CH2:2][C@@H:4]([O:32][NH:25][O:31]([NH:24][O:30]([NH: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][SH:48])=[CH2:11])=[CH2:15])[NH2:22])(=[NH:26])[NH2:27])(=[NH:28])[OH:29])[C@H:5]([O:33][O:36]([OH:34])([OH:35])=[O:37])[C@@H:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6141
in models (compartimentalized) 2895
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-162743
reactomeM:R-ALL-162743
reactome:R-ALL-1678675
reactomeM:R-ALL-1678675
reactome:R-ALL-193514
reactomeM:R-ALL-193514
reactome:R-ALL-2485002
reactomeM:R-ALL-2485002
reactome:R-ALL-29374
reactomeM:R-ALL-29374
reactome:R-ALL-76194
reactomeM:R-ALL-76194
reactome:R-ALL-8939024
reactomeM:R-ALL-8939024
reactome:R-ALL-9766372
reactomeM:R-ALL-9766372
CHEBI:57287
chebi:57287
RGJOEKWQDUBAIZ-IBOSZNHHSA-J 		CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}
coenzyme A(4-)

kegg.compound:C00010
keggC:C00010
RGJOEKWQDUBAIZ-IBOSZNHHSA-N 		CoA
CoA-SH
Coenzyme A

seed.compound:cpd00010
seedM:cpd00010
RGJOEKWQDUBAIZ-IBOSZNHHSA-J 		CoA
CoA-SH
Coenzyme A
CoenzymeA
Coenzyme_a
HS-CoA
co-A
co-A-SH
co-enzyme-A
coa
coenzyme A

bigg.metabolite:coa
biggM:coa
envipath:...855a8c21ecfd
envipathM:...855a8c21ecfd
RGJOEKWQDUBAIZ-IBOSZNHHSA-N 		Coenzyme A
hmdb:HMDB0001423
RGJOEKWQDUBAIZ-IBOSZNHHSA-N 		Coenzyme A
18-CoA-18-oxo-Dinor-LTB4
3'-Phosphoadenosine-(5')diphospho(4')pantatheine
Acetoacetyl coenzyme A sodium salt
CoA
CoA Hydrate
CoA-SH
CoASH
Coenzym a
Depot-zeel
HSCoA
Koenzym a
Propionyl CoA
Propionyl coenzyme A
S-Propanoate
S-Propanoate CoA
S-Propanoate coenzyme A
S-Propanoic acid
S-Propionate CoA
S-Propionate coenzyme A
Zeel
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphoric acid
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulphanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulphanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphoric acid
a, Coenzyme
coenzyme A
coenzyme A Hydrate
coenzyme A-SH
coenzyme ASH
{[(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-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

sabiork.compound:1265
sabiorkM:1265
RGJOEKWQDUBAIZ-IBOSZNHHSA-N 		Coenzyme A
CoA
CoA-SH

vmhM:coa
vmhM:coa
vmhmetabolite:coa
vmhmetabolite:coa
RGJOEKWQDUBAIZ-IBOSZNHHSA-J 		Coenzyme A
{[(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-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phospho

metacyc.compound:COA-GROUP
metacycM:COA-GROUP
RGJOEKWQDUBAIZ-IBOSZNHHSA-J 		a coenzyme-A group
CoA

CHEBI:15346
chebi:15346
RGJOEKWQDUBAIZ-IBOSZNHHSA-N 		coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
3'-phosphoadenosine-(5')diphospho(4')pantatheine
COENZYME A
CoA
CoA-SH
CoASH
Coenzym A
Coenzyme A
HSCoA
Koenzym A
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate

metacyc.compound:CO-A
metacycM:CO-A
RGJOEKWQDUBAIZ-IBOSZNHHSA-J 		coenzyme A
Co-A-SH
CoA
HS-CoA

envipath:...e8259a3f2172
envipathM:...e8259a3f2172
RGJOEKWQDUBAIZ-IBOSZNHHSA-K 		compound 0056158

hmdb:HMDB0062184
hmdb:HMDB01423
hmdb:HMDB62184
chebi:13294
chebi:13295
chebi:13298
chebi:23355
chebi:3771
chebi:41597
chebi:41631
chebi:741566
biggM:M_coa
keggC:M_C00010
seedM:M_cpd00010
vmhM:M_coa 		secondary/obsolete/fantasy identifier