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2-methylfumaryl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM1102866

	#reac
in my sandbox	0
in MNXref (generic)	15
in models (compartimentalized)	6

formula

C₂₆H₃₅N₇O₁₉P₃S

charge

-5

mass

874.09487

reference

chebi:75635

InChIKey

LVBVWNJPMXCQJE-CBBDEUQJSA-I

InChI

InChI=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

SMILES

C/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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:75635 chebi:75635	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	2-Methylfumaryl-CoA (E)-3-Carboxy-2-methylprop-2-enoyl-CoA Mesaconyl-C1-CoA Mesaconyl-CoA
metacyc.compound:CPD-9408 metacycM:CPD-9408	2-methylfumaryl-CoA (E)-3-carboxy-2-methylprop-2-enoyl-CoA mesaconyl-C1-CoA
bigg.metabolite:mescoa biggM:mescoa	Mesaconyl-CoA
hmdb:HMDB0060124	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	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	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	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	secondary/obsolete/fantasy identifier