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2-methylpropanoyl-CoA

MNXM736714 is deprecated and here replaced by MNXM1104531
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104531 Image of MNXM1104531
referencechebi:57338
formulaC25H38N7O17P3S
global charge-4
mol weight833.6
InChIKeyAEWHYWSPVRZHCT-NDZSKPAWSA-J
InChIInChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1
SMILESCC(C)C(=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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 Image of MNXM1104531
SMILES (mnx)[CH3:1][CH:13]([CH3:2])[C:24](=[O:37])[S:53][CH2:8][CH2:7][N:27]=[C:15]([CH2:5][CH2:6][N:28]=[C:22]([C@@H:19]([C:25]([CH3:3])([CH3:4])[CH2:10][O:46][P:52]([OH:43])(=[O:44])[O:49][P:51]([OH:41])(=[O:42])[O:45][CH2:9][C@@H:14]1[C@@H:18]([O:48][P:50]([OH:38])([OH:39])=[O:40])[C@@H:17]([OH:34])[C@H:23]([N:32]2[CH:12]=[N:31][C:16]3=[C:20]([NH2:26])[N:29]=[CH:11][N:30]=[C:21]32)[O:47]1)[OH:35])[OH:36])[OH:33]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)70
in models (compartimentalized) 30
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-70851
reactomeM:R-ALL-70851
CHEBI:57338
chebi:57338
AEWHYWSPVRZHCT-NDZSKPAWSA-J 		2-methylpropanoyl-CoA
2-methylpropanoyl-CoA(4-)
2-methylpropionyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}
S-(2-methylpropanoyl)-coenzyme A(4-)
isobutyryl-CoA tetraanion
isobutyryl-CoA(4-)
isobutyryl-coenzyme A(4-)

sabiork.compound:2125
sabiorkM:2125
kegg.compound:C00630
keggC:C00630
AEWHYWSPVRZHCT-NDZSKPAWSA-N 		2-Methylpropanoyl-CoA
2-Methylpropionyl-CoA
Isobutyryl-CoA

bigg.metabolite:ibcoa
biggM:ibcoa
envipath:...22cfc21bed36
envipathM:...22cfc21bed36
AEWHYWSPVRZHCT-NDZSKPAWSA-J 		Isobutyryl-CoA
hmdb:HMDB0001243
AEWHYWSPVRZHCT-NDZSKPAWSA-N 		Isobutyryl-CoA
2-Methylpropanoyl-CoA
2-Methylpropanoyl-coenzyme A
2-Methylpropionyl-CoA
2-Methylpropionyl-coenzyme A
Isobutanoyl-CoA
Isobutyryl- CoA
Isobutyryl- coenzyme A
Isobutyryl-coenzyme A
S-(2-Methylpropanoate
S-(2-Methylpropanoate)CoA
S-(2-Methylpropanoate)coenzyme A
S-(2-Methylpropanoic acid
S-(2-Methylpropanoyl)-CoA
S-(2-Methylpropanoyl)-coenzyme A
alpha-Methylpropionyl-CoA
alpha-Methylpropionyl-coenzyme A
isobutyryl- coa
{[(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-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd00481
seedM:cpd00481
AEWHYWSPVRZHCT-NDZSKPAWSA-J 		Isobutyryl-CoA
2-Methylpropanoyl-CoA
2-Methylpropionyl-CoA
2-methylpropanoyl-CoA
2-methylpropionyl-CoA
M_Isobutyryl_CoA
S-(2-methylpropanoyl)-CoA
ibcoa
isobutanoyl-CoA
isobutyryl-CoA
isobutyryl-coenzyme A

lipidmaps:LMFA07050331
lipidmapsM:LMFA07050331
AEWHYWSPVRZHCT-NDZSKPAWSA-N 		Isobutyryl-CoA
CoA 4:0
{[(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-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

SLM:000389506
slm:000389506
AEWHYWSPVRZHCT-NDZSKPAWSA-J 		isobutanoyl-CoA

metacyc.compound:ISOBUTYRYL-COA
metacycM:ISOBUTYRYL-COA
AEWHYWSPVRZHCT-NDZSKPAWSA-J 		isobutanoyl-CoA
2-methylpropanoyl-CoA
2-methylpropionyl-CoA
S-(2-methylpropanoyl)-CoA
isobutyryl-CoA
isobutyryl-coenzyme A

vmhM:ibcoa
vmhmetabolite:ibcoa
AEWHYWSPVRZHCT-NDZSKPAWSA-J 		isobutyryl-CoA(4-)
{[(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-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]p

CHEBI:15479
chebi:15479
AEWHYWSPVRZHCT-NDZSKPAWSA-N 		isobutyryl-CoA
2-Methylpropanoyl-CoA
2-Methylpropionyl-CoA
2-methylpropionyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Isobutyryl-CoA
isobutanoyl-CoA

hmdb:HMDB01243
chebi:11629
chebi:1214
chebi:12754
chebi:19712
chebi:41634
biggM:M_ibcoa
keggC:M_C00630
seedM:M_cpd00481
vmhM:M_ibcoa 		secondary/obsolete/fantasy identifier