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3-methylbut-2-enoyl-CoA

PropertiesImage
MNX_IDMNXM1363971 Image of MNXM1363971
referencechebi:57344
formulaC26H38N7O17P3S
global charge-4
mol weight845.611
InChIKeyBXIPALATIYNHJN-ZMHDXICWSA-J
InChIInChI=1S/C26H42N7O17P3S/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/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(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](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C26H42N7O17P3S/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/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(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 MNXM1363971
SMILES (mnx)[CH3:1][C:14]([CH3:2])=[CH:9][C:17](=[O:35])[S:54][CH2:8][CH2:7][N:28]=[C:16]([CH2:5][CH2:6][N:29]=[C:24]([C@@H:21]([C:26]([CH3:3])([CH3:4])[CH2:11][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:10][C@@H:15]1[C@@H:20]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:19]([OH:36])[C@H:25]([N:33]2[CH:13]=[N:32][C:18]3=[C:22]([NH2:27])[N:30]=[CH:12][N:31]=[C:23]32)[O:48]1)[OH:37])[OH:38])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)19
in models (compartimentalized) 15
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-70744
reactomeM:R-ALL-70744
CHEBI:57344
chebi:57344
BXIPALATIYNHJN-ZMHDXICWSA-J 		3-methylbut-2-enoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}
3-methylbut-2-enoyl-CoA tetraanion
3-methylbut-2-enoyl-CoA(4-)
3-methylbut-2-enoyl-coenzyme A(4-)

bigg.metabolite:3mb2coa
biggM:3mb2coa
BXIPALATIYNHJN-ZMHDXICWSA-J 		3-Methylbut-2-enoyl-CoA
hmdb:HMDB0001493
BXIPALATIYNHJN-ZMHDXICWSA-N 		3-Methylcrotonyl-CoA
3,3-Dimethacrylyl-CoA
3,3-Dimethacrylyl-coenzyme A
3-Methylcrotonoyl-CoA
3-Methylcrotonyl CoA
3-Methylcrotonyl-coenzyme A
3-methylcrotonyl-coa
DMA-CoA
Dimethylacryloyl-CoA
Methylcrotonyl-CoA
Methylcrotonyl-coenzyme A
S-(3-Methyl-crotonoyl)-coenzym-a
S-(3-Methylcrotonoyl)-coenzyme A
b,b-Dimethacrylyl-CoA
b,b-Dimethacrylyl-coenzyme A
beta,beta-Dimethacrylyl-CoA
beta,beta-Dimethacrylyl-coenzyme A
beta-Dimethylacrylylcoenzyme A
beta-Methylcrotonyl 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-[(3-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

sabiork.compound:2652
sabiorkM:2652
BXIPALATIYNHJN-ZMHDXICWSA-N 		3-Methylcrotonyl-CoA
3-Methylbut-2-enoyl-CoA
3-Methylcrotonoyl-CoA

kegg.compound:C03069
keggC:C03069
BXIPALATIYNHJN-ZMHDXICWSA-N 		3-Methylcrotonyl-CoA
3-Methylbut-2-enoyl-CoA
3-Methylcrotonoyl-CoA
Dimethylacryloyl-CoA

SLM:000389948
slm:000389948
BXIPALATIYNHJN-ZMHDXICWSA-J 		3-methylbut-2-enoyl-CoA

vmhM:3mb2coa
vmhmetabolite:3mb2coa
BXIPALATIYNHJN-ZMHDXICWSA-J 		3-methylbut-2-enoyl-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-[(3-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy

CHEBI:15486
chebi:15486
BXIPALATIYNHJN-ZMHDXICWSA-N 		3-methylbut-2-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
3,3-dimethacrylyl-CoA
3,3-dimethacrylyl-coenzyme A
3-Methylbut-2-enoyl-CoA
3-Methylcrotonoyl-CoA
3-Methylcrotonyl-CoA
DMA-CoA
Dimethylacryloyl-CoA
S-(3-Methyl-crotonoyl)-coenzym-A
S-(3-methylcrotonoyl)-coenzyme-A
beta,beta-dimethacrylyl-CoA
beta,beta-dimethacrylyl-coenzyme A

lipidmaps:LMFA07050232
lipidmapsM:LMFA07050232
BXIPALATIYNHJN-ZMHDXICWSA-N 		3-methylbut-2-enoyl-CoA
3,3-dimethacrylyl-CoA
3,3-dimethacrylyl-coenzyme A
3-methyl-2-butenoyl-CoA
CoA 5:1
DMA-CoA
S-(3-Methyl-crotonoyl)-coenzym-A
S-(3-methylcrotonoyl)-coenzyme-A
beta,beta-dimethacrylyl-CoA
beta,beta-dimethacrylyl-coenzyme A

metacyc.compound:3-METHYL-CROTONYL-COA
metacycM:3-METHYL-CROTONYL-COA
BXIPALATIYNHJN-ZMHDXICWSA-J 		3-methylcrotonyl-CoA
3-methyl-2-butenoyl-CoA
3-methylbut-2-enoyl-CoA
beta-methylcrotonoyl-CoA

seed.compound:cpd01966
seedM:cpd01966
BXIPALATIYNHJN-ZMHDXICWSA-J 		Dimethylacryloyl-CoA
3-Methylbut-2-enoyl-CoA
3-Methylcrotonoyl-CoA
3-Methylcrotonyl-CoA
3-methylbut-2-enoyl-CoA
3-methylcrotonyl-CoA
3mb2coa
beta-methylcrotonoyl-CoA

hmdb:HMDB01493
chebi:11853
chebi:11858
chebi:1599
chebi:20128
chebi:23802
chebi:4615
biggM:M_3mb2coa
keggC:M_C03069
seedM:M_cpd01966
vmhM:M_3mb2coa 		secondary/obsolete/fantasy identifier