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3-methylbutanoyl-CoA

PropertiesImage
MNX_IDMNXM1363975 Image of MNXM1363975
referencechebi:57345
formulaC26H40N7O17P3S
global charge-4
mol weight847.627
InChIKeyUYVZIWWBJMYRCD-ZMHDXICWSA-J
InChIInChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1
SMILESCC(C)CC(=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/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1 Image of MNXM1363975
SMILES (mnx)[C@H:1]1([O: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][N:31]([CH2:24][N: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:51]([O:49][P:53]([OH:50])[SH:54])=[PH:52])=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[NH2:27])(=[NH:28])[NH2:29])[C@@H:5]([NH: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)64
in models (compartimentalized) 28
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-70715
reactomeM:R-ALL-70715
CHEBI:57345
chebi:57345
UYVZIWWBJMYRCD-ZMHDXICWSA-J 		3-methylbutanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}
3-methylbutanoyl-CoA(4-)
isopentanoyl-CoA(4-)
isopentanoyl-coenzyme A(4-)
isovaleryl-CoA tetraanion
isovaleryl-CoA(4-)
isovaleryl-coenzyme A(4-)

sabiork.compound:2599
sabiorkM:2599
UYVZIWWBJMYRCD-ZMHDXICWSA-N 		3-Methylbutanoyl-CoA
Isopentanoyl-CoA
Isovaleryl-CoA

kegg.compound:C02939
keggC:C02939
UYVZIWWBJMYRCD-ZMHDXICWSA-N 		3-Methylbutanoyl-CoA
Isovaleryl-CoA

metacyc.compound:ISOVALERYL-COA
metacycM:ISOVALERYL-COA
UYVZIWWBJMYRCD-ZMHDXICWSA-J 		3-methylbutanoyl-CoA
3-methylbutyryl-CoA
IsovalCoA
S-(3-methylbutanoate) coenzyme A
iso-valeryl-CoA
isovaleryl-CoA
isovaleryl-coenzyme A

SLM:000389757
slm:000389757
UYVZIWWBJMYRCD-ZMHDXICWSA-J 		5-methylhexanoyl-CoA

bigg.metabolite:ivcoa
biggM:ivcoa
UYVZIWWBJMYRCD-ZMHDXICWSA-J 		Isovaleryl-CoA

vmhM:ivcoa
vmhM:ivcoa
vmhmetabolite:ivcoa
vmhmetabolite:ivcoa
UYVZIWWBJMYRCD-ZMHDXICWSA-J 		Isovaleryl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(
hmdb:HMDB0001113
UYVZIWWBJMYRCD-ZMHDXICWSA-N 		Isovaleryl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
3-Methylbutanoyl-CoA
3-Methylbutanoyl-coenzyme A
3-Methylbutyryl-CoA
3-Methylbutyryl-coenzyme A
Isovaleryl coenzyme A
Isovaleryl-coenzyme A
b-Methylbutanoyl-CoA
b-Methylbutanoyl-coenzyme A
b-Methylbutyryl-CoA
b-Methylbutyryl-coenzyme A
beta-Methylbutanoyl-CoA
beta-Methylbutanoyl-coenzyme A
beta-Methylbutyryl-CoA
beta-Methylbutyryl-coenzyme A
beta-methylbutanoyl-CoA
beta-methylbutanoyl-coenzyme A
beta-methylbutyryl-CoA
beta-methylbutyryl-coenzyme A

lipidmaps:LMFA07050336
lipidmapsM:LMFA07050336
UYVZIWWBJMYRCD-ZMHDXICWSA-N 		Isovaleryl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
3-methylbutanoyl-coenzyme A
3-methylbutyryl-CoA
3-methylbutyryl-coenzyme A
CoA 5:0
beta-methylbutanoyl-CoA
beta-methylbutanoyl-coenzyme A
beta-methylbutyryl-CoA
beta-methylbutyryl-coenzyme A
isovaleryl-coenzyme A

seed.compound:cpd01882
seedM:cpd01882
UYVZIWWBJMYRCD-ZMHDXICWSA-J 		Isovaleryl-CoA
3-Methylbutanoyl-CoA
3-methylbutanoyl-CoA
3-methylbutyryl-CoA
S-(3-methylbutanoate) coenzyme A
iso-valeryl-CoA
isovaleryl-CoA
isovaleryl-coenzyme A
ivcoa

CHEBI:15487
chebi:15487
UYVZIWWBJMYRCD-ZMHDXICWSA-N 		isovaleryl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
3-Methylbutanoyl-CoA
3-methylbutanoyl-coenzyme A
3-methylbutyryl-CoA
3-methylbutyryl-coenzyme A
Isovaleryl-CoA
S-(3-methylbutanoyl)-coenzyme A
beta-methylbutanoyl-CoA
beta-methylbutanoyl-coenzyme A
beta-methylbutyryl-CoA
beta-methylbutyryl-coenzyme A
isovaleryl-coenzyme A

hmdb:HMDB01113
chebi:11856
chebi:14481
chebi:1598
chebi:20126
biggM:M_ivcoa
keggC:M_C02939
seedM:M_cpd01882
vmhM:M_ivcoa 		secondary/obsolete/fantasy identifier