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(2E)-glutaconyl-CoA

MNXM981 is deprecated and replaced by MNXM725881
PropertiesImage
MNX_IDMNXM725881 Image of MNXM725881
referencechebi:57353
formulaC26H35N7O19P3S
global charge-5
mol weight874.585
InChIKeyURTLOTISFJPPOU-DEGQQWIJSA-I
InChIInChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1 Image of MNXM725881
SMILES (mnx)[CH3:1][C:26]([CH3:2])([CH2:11][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:10][C@@H:14]1[C@@H:20]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:19]([OH:38])[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:50]1)[C@H:21]([C:24](=[N:29][CH2:7][CH2:6][C:15](=[N:28][CH2:8][CH2:9][S:56][C:17](/[CH:5]=[CH:3]/[CH2:4][C:16](=[O:35])[OH:36])=[O:37])[OH:34])[OH:40])[OH:39]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)26
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57353
chebi:57353
URTLOTISFJPPOU-DEGQQWIJSA-I 		(2E)-glutaconyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylatobut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
trans-4-carboxybut-2-enoyl-CoA(5-)

SLM:000389606
slm:000389606
URTLOTISFJPPOU-CKRMAKSASA-I 		(3E)-pentadienoyl-CoA

metacyc.compound:GLUTACONYL-COA
metacycM:GLUTACONYL-COA
URTLOTISFJPPOU-DEGQQWIJSA-I 		(E)-glutaconyl-CoA
(2E)-4-carboxybut-2-enoyl-CoA
glutaconyl-1-CoA
glutaconyl-coenzyme A
pent-2-enoyl-CoA

vmhM:glutaccoa
vmhmetabolite:glutaccoa
URTLOTISFJPPOU-DEGQQWIJSA-N 		Glutaconoyl-CoA
(3E)-5-[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3

bigg.metabolite:glutacoa
biggM:glutacoa
URTLOTISFJPPOU-DEGQQWIJSA-I 		Glutaconyl Coenzyme A

seed.compound:cpd01599
seedM:cpd01599
URTLOTISFJPPOU-DEGQQWIJSA-I 		Glutaconyl-1-CoA
(2E)-4-Carboxybut-2-enoyl-CoA
(2E)-4-carboxybut-2-enoyl-CoA
(E)-Glutaconyl-CoA
(E)-glutaconyl-CoA
4-Carboxybut-2-enoyl-CoA
GLUTACONYL-COA
Glutaconyl-CoA
glutaconyl-1-CoA
glutaconyl-coenzyme A
pent-2-enoyl-CoA

kegg.compound:C02411
keggC:C02411
URTLOTISFJPPOU-DEGQQWIJSA-N 		Glutaconyl-1-CoA
(2E)-4-Carboxybut-2-enoyl-CoA
(E)-Glutaconyl-CoA
4-Carboxybut-2-enoyl-CoA
Glutaconyl-CoA

sabiork.compound:6193
sabiorkM:6193
URTLOTISFJPPOU-DEGQQWIJSA-N 		Glutaconyl-1-CoA
4-Carboxybut-2-enoyl-CoA

envipath:...6de1ac2d5119
envipathM:...6de1ac2d5119
URTLOTISFJPPOU-DEGQQWIJSA-M 		Glutaconyl-CoA
hmdb:HMDB0001290
URTLOTISFJPPOU-DEGQQWIJSA-I 		Glutaconyl-CoA
(2E)-4-Carboxybut-2-enoyl-CoA
(3E)-5-[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid
(e)-Glutaconyl-CoA
4-Carboxybut-2-enoyl-CoA
Glutaconyl CoA
Glutaconyl coenzyme A
Glutaconyl-1-CoA
Glutaconyl-coenzyme A
glutaconyl-1-coa
trans-Glutaconyl CoA
trans-Glutaconyl coenzyme A
trans-Glutaconyl-CoA
trans-Glutaconyl-coenzyme A

bigg.metabolite:td2glutrcoa
biggM:td2glutrcoa
URTLOTISFJPPOU-DEGQQWIJSA-I 		Trans-Delta-2-Glutaryl Coenzyme A

CHEBI:15497
chebi:15497
URTLOTISFJPPOU-DEGQQWIJSA-N 		trans-4-carboxybut-2-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
4-Carboxybut-2-enoyl-CoA
Glutaconyl-1-CoA

lipidmaps:LMFA07050389
lipidmapsM:LMFA07050389
URTLOTISFJPPOU-DEGQQWIJSA-N 		trans-4-carboxybut-2-enoyl-CoA
4-carboxy-2E-butenoyl-CoA
CoA 5:2
O2

hmdb:HMDB01290
chebi:11969
chebi:14320
chebi:24310
chebi:5430
biggM:M_glutacoa
biggM:M_td2glutrcoa
keggC:M_C02411
seedM:M_cpd01599
vmhM:M_glutaccoa 		secondary/obsolete/fantasy identifier