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(2E)-2-methylbut-2-enoyl-CoA

PropertiesImage
MNX_IDMNXM1364002 Image of MNXM1364002
referencechebi:57337
formulaC26H38N7O17P3S
global charge-4
mol weight845.611
InChIKeyPMWATMXOQQZNBX-DKBZLLMOSA-J
InChIInChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1
SMILESC/C=C(\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/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1 Image of MNXM1364002
SMILES (mnx)[CH3:1]/[CH:5]=[C:14](\[CH3:2])[C:25](=[O:38])[S:54][CH2:9][CH2:8][N:28]=[C:16]([CH2:6][CH2:7][N:29]=[C:23]([C@@H:20]([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:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:35])[C@H:24]([N:33]2[CH:13]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:12][N:31]=[C:22]32)[O:48]1)[OH:36])[OH:37])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)23
in models (compartimentalized) 13
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57337
chebi:57337
PMWATMXOQQZNBX-DKBZLLMOSA-J 		(2E)-2-methylbut-2-enoyl-CoA
2-methylcrotonoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}

SLM:000489966
slm:000489966
PMWATMXOQQZNBX-DKBZLLMOSA-J 		(E)-2-methylcrotonoyl-CoA
hmdb:HMDB0303987
PMWATMXOQQZNBX-DKBZLLMOSA-J 		(E)-2-methylcrotonoyl-CoA
(2E)-2-Methylbut-2-enoyl-CoA
(2E)-2-Methylbutenoyl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
(e)-2-Methylcrotonoyl-CoA
Methylcrotonyl-CoA
Tiglyl-CoA
Tiglyl-coenzyme A

metacyc.compound:CPD-1083
metacycM:CPD-1083
PMWATMXOQQZNBX-DKBZLLMOSA-J 		(E)-2-methylcrotonoyl-CoA
(E)-2-methylbut-2-enoyl-CoA
2-methyl-crotonyl-CoA
2-methylbut-2-enoyl-CoA
methylcrotonyl-CoA
tigloyl-CoA
tiglyl-CoA
trans-2-methylbut-2-enoyl-CoA

kegg.compound:C03345
keggC:C03345
PMWATMXOQQZNBX-DKBZLLMOSA-N 		2-Methylbut-2-enoyl-CoA
(E)-2-Methylbut-2-enoyl-CoA
(E)-2-Methylcrotonoyl-CoA
2-Methylcrotanoyl-CoA
Methylcrotonoyl-CoA
Methylcrotonyl-CoA
Tigloyl-CoA
Tiglyl-CoA
trans-2-Methylbut-2-enoyl-CoA
hmdb:HMDB0062753
PMWATMXOQQZNBX-DKBZLLMOSA-J 		2-methylcrotonoyl-CoA(4-)
(e)-2-Methylcrotonoyl-CoA
4-({[({[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-[(2-methylbut-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate
4-({[({[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-[(2-methylbut-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
4-({[({[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-[(2-methylbut-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate
4-({[({[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-[(2-methylbut-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
4-[({[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-[(2-methylbut-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Methylcrotonyl-CoA
Tiglyl-CoA
Tiglyl-coenzyme A

vmhM:2mb2coa
vmhmetabolite:2mb2coa
PMWATMXOQQZNBX-DKBZLLMOSA-J 		2-methylcrotonoyl-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-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)pr

reactome:R-ALL-70799
reactomeM:R-ALL-70799
CHEBI:15478
chebi:15478
PMWATMXOQQZNBX-DKBZLLMOSA-N 		2-methylcrotonoyl-CoA
(E)-2-Methylcrotonoyl-CoA
2-Methylcrotanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Methylcrotonoyl-CoA
Methylcrotonyl-CoA
Tigloyl-CoA
Tiglyl-CoA
trans-2-Methylbut-2-enoyl-CoA

lipidmaps:LMFA07050191
lipidmapsM:LMFA07050191
PMWATMXOQQZNBX-DKBZLLMOSA-N 		2-methylcrotonoyl-CoA
2-methyl-2E-butenoyl-CoA
CoA 5:1
Tiglyl-CoA

seed.compound:cpd02125
seedM:cpd02125
PMWATMXOQQZNBX-DKBZLLMOSA-J 		Tiglyl-CoA
(E)-2-Methylcrotonoyl-CoA
(E)-2-methylbut-2-enoyl-CoA
(E)-2-methylcrotonoyl-CoA
2-Methylbut-2-enoyl-CoA
2-Methylcrotanoyl-CoA
2-methyl-crotonyl-CoA
2-methylbut-2-enoyl-CoA
2mb2coa
Coenzyme A, S-(2-methyl-2-butenoate), (E)-
M_2Methyl_but_2_enoyl_CoA
Methylcrotonoyl-CoA
Methylcrotonyl-CoA
Tigloyl-CoA
methylcrotonyl-CoA
tigloyl-CoA
tiglyl-CoA
trans-2-Methylbut-2-enoyl-CoA
trans-2-methylbut-2-enoyl-CoA
hmdb:HMDB0002054
PMWATMXOQQZNBX-DKBZLLMOSA-J 		Tiglyl-CoA
(e)-2-Methylbut-2-enoyl-CoA
(e)-2-Methylbut-2-enoyl-coenzyme A
(e)-2-Methylcrotonoyl-CoA
(e)-2-Methylcrotonoyl-coenzyme A
2-Methyl-crotonyl-CoA
2-Methyl-crotonyl-coenzyme A
2-Methylbut-2-enoyl-CoA
2-Methylbut-2-enoyl-coenzyme A
2-Methylcrotanoyl-CoA
2-Methylcrotonyl-CoA
Methylcrotonoyl-CoA
Methylcrotonyl-CoA
Methylcrotonyl-coenzyme A
Tigloyl-CoA
Tigloyl-coenzyme A
Tiglyl-coenzyme A
methylcrotonyl-coenzyme A
trans-2-Methylbut-2-enoyl-CoA
trans-2-Methylbut-2-enoyl-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-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

bigg.metabolite:2mb2coa
biggM:2mb2coa
PMWATMXOQQZNBX-DKBZLLMOSA-J 		Trans-2-Methylbut-2-enoyl-CoA

hmdb:HMDB0000993
hmdb:HMDB0002371
hmdb:HMDB0006871
hmdb:HMDB00993
hmdb:HMDB02054
hmdb:HMDB02371
hmdb:HMDB06871
hmdb:HMDB62753
chebi:10949
chebi:11619
chebi:1199
chebi:1204
chebi:19691
chebi:19697
biggM:M_2mb2coa
keggC:M_C03345
seedM:M_cpd02125
vmhM:M_2mb2coa 		secondary/obsolete/fantasy identifier