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itaconyl-CoA

MNXM1671 is deprecated and here replaced by MNXM1104182
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104182

	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	4

formula

C₂₆H₃₅N₇O₁₉P₃S

charge

-5

mass

874.09487

reference

chebi:57381

InChIKey

NFVGYLGSSJPRKW-CITAKDKDSA-I

InChI

InChI=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

SMILES

C=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-])C(=O)[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57381 chebi:57381	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	Itaconyl CoA
kegg.compound:C00531 keggC:C00531	Itaconyl-CoA
hmdb:HMDB0003377	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	Itaconyl-CoA itaccoa itaconyl-CoA
metacyc.compound:CPD-1137 metacycM:CPD-1137	itaconyl-CoA
lipidmaps:LMFA07050337 lipidmapsM:LMFA07050337	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	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	secondary/obsolete/fantasy identifier