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itaconyl-CoA

PropertiesImage
MNX_IDMNXM1104182 Image of MNXM1104182
referencechebi:57381
formulaC26H35N7O19P3S
global charge-5
mol weight874.585
InChIKeyNFVGYLGSSJPRKW-CITAKDKDSA-I
InChIInChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,18-,19-,20+,24-/m1/s1
SMILESC=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-])C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1 Image of MNXM1104182
SMILES (mnx)[CH2:1]=[C:13]([CH2:8][C:16](=[O:35])[S:56][CH2:7][CH2:6][N:28]=[C:15]([CH2:4][CH2:5][N:29]=[C:23]([C@@H:20]([C:26]([CH3:2])([CH3:3])[CH2:10][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:9][C@@H:14]1[C@@H:19]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:18]([OH:36])[C@H:24]([N:33]2[CH:12]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:11][N:31]=[C:22]32)[O:50]1)[OH:37])[OH:38])[OH:34])[C:25](=[O:39])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57381
chebi:57381
NFVGYLGSSJPRKW-CITAKDKDSA-I 		itaconyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
itaconyl-CoA(5-)

bigg.metabolite:itaccoa
biggM:itaccoa
NFVGYLGSSJPRKW-CITAKDKDSA-I 		Itaconyl CoA

kegg.compound:C00531
keggC:C00531
NFVGYLGSSJPRKW-CITAKDKDSA-N 		Itaconyl-CoA
hmdb:HMDB0003377
NFVGYLGSSJPRKW-CITAKDKDSA-N 		Itaconyl-CoA
4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methylidene-4-oxobutanoic acid
4-{[2-(3-{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}-2-methylidene-4-oxobutanoic acid
Itaconoyl CoA
Itaconoyl coenzyme A
S-(1-Hydrogen methylenesuccinate) CoA
S-(1-Hydrogen methylenesuccinate) coenzyme A
S-3-Methylenesuccinate CoA
S-3-Methylenesuccinate coenzyme A
S-Itaconate CoA
S-Itaconate coenzyme A

seed.compound:cpd00416
seedM:cpd00416
NFVGYLGSSJPRKW-CITAKDKDSA-I 		Itaconyl-CoA
itaccoa
itaconyl-CoA

metacyc.compound:CPD-1137
metacycM:CPD-1137
NFVGYLGSSJPRKW-CITAKDKDSA-I 		itaconyl-CoA

vmhM:itaccoa
vmhmetabolite:itaccoa
NFVGYLGSSJPRKW-CITAKDKDSA-I 		itaconyl-CoA(5-)
4-{[2-(3-{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-methylbut

lipidmaps:LMFA07050337
lipidmapsM:LMFA07050337
NFVGYLGSSJPRKW-CITAKDKDSA-N 		itaconyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 5:2
O2

CHEBI:15528
chebi:15528
NFVGYLGSSJPRKW-CITAKDKDSA-N 		itaconyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Itaconyl-CoA

hmdb:HMDB0006542
hmdb:HMDB0006545
hmdb:HMDB03377
hmdb:HMDB06542
hmdb:HMDB06545
chebi:14485
chebi:24934
chebi:6075
biggM:M_itaccoa
keggC:M_C00531
seedM:M_cpd00416
vmhM:M_itaccoa 		secondary/obsolete/fantasy identifier