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2-methylfumaryl-CoA

MNXM2693 is deprecated and here replaced by MNXM1102866
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1102866 Image of MNXM1102866
referencechebi:75635
formulaC26H35N7O19P3S
global charge-5
mol weight874.585
InChIKeyLVBVWNJPMXCQJE-CBBDEUQJSA-I
InChIInChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1
SMILESC/C(=C\C(=O)[O-])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/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1 Image of MNXM1102866
SMILES (mnx)[CH3:1]/[C:13](=[CH:8]\[C:16](=[O:35])[OH:36])[C:25](=[O:40])[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:37])[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:38])[OH:39])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)15
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:75635
chebi:75635
LVBVWNJPMXCQJE-CBBDEUQJSA-I 		2-methylfumaryl-CoA
2-methylfumaroyl-CoA(5-)
2-methylfumaroyl-coenzyme A(5-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
mesaconyl-CoA(5-)
mesaconyl-coenzyme A(5-)

kegg.compound:C06028
keggC:C06028
LVBVWNJPMXCQJE-CBBDEUQJSA-N 		2-Methylfumaryl-CoA
(E)-3-Carboxy-2-methylprop-2-enoyl-CoA
Mesaconyl-C1-CoA
Mesaconyl-CoA

metacyc.compound:CPD-9408
metacycM:CPD-9408
LVBVWNJPMXCQJE-CBBDEUQJSA-I 		2-methylfumaryl-CoA
(E)-3-carboxy-2-methylprop-2-enoyl-CoA
mesaconyl-C1-CoA

bigg.metabolite:mescoa
biggM:mescoa
LVBVWNJPMXCQJE-CBBDEUQJSA-I 		Mesaconyl-CoA

vmhM:mescoa
vmhmetabolite:mescoa
LVBVWNJPMXCQJE-CBBDEUQJSA-I 		Mesaconyl-CoA
(2E)-4-({2-[(3-{[(2R)-4-({[({[(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)-1,2-dihydroxy-3,3
hmdb:HMDB0060124
LVBVWNJPMXCQJE-CBBDEUQJSA-N 		Mesaconyl-CoA
(2E)-4-({2-[(3-{[(2R)-4-({[({[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-3-methyl-4-oxobut-2-enoic acid
(2E)-4-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-3-methyl-4-oxobut-2-enoic acid
(e)-3-Carboxy-2-methylprop-2-enoyl-CoA
2-Methylfumaroyl-CoA
2-Methylfumaroyl-coenzyme A
Mesaconyl-C1-CoA
Mesaconyl-coenzyme A

seed.compound:cpd03589
seedM:cpd03589
LVBVWNJPMXCQJE-CBBDEUQJSA-I 		Mesaconyl-CoA
(E)-3-carboxy-2-methylprop-2-enoyl-CoA
2-Methylfumaryl-CoA
2-methylfumaryl-CoA
Mesaconyl-C1-CoA
mesaconyl-C1-CoA

lipidmaps:LMFA07050349
lipidmapsM:LMFA07050349
LVBVWNJPMXCQJE-CBBDEUQJSA-N 		mesaconyl-CoA
2-methylfumaroyl-CoA
2-methylfumaroyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 5:2
O2
mesaconyl-coenzyme A

CHEBI:27969
chebi:27969
LVBVWNJPMXCQJE-CBBDEUQJSA-N 		mesaconyl-CoA
2-methylfumaroyl-CoA
2-methylfumaroyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Mesaconyl-C1-CoA
Mesaconyl-CoA
mesaconyl-coenzyme A

hmdb:HMDB60124
chebi:25201
chebi:6774
biggM:M_mescoa
keggC:M_C06028
seedM:M_cpd03589
vmhM:M_mescoa 		secondary/obsolete/fantasy identifier