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3-methylfumaryl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM12237

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	2

formula

C₂₆H₃₅N₇O₁₉P₃S

charge

-5

mass

874.09487

reference

chebi:75636

InChIKey

UQKJYLOHHMRSFE-CBBDEUQJSA-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/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(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/b13-8+/t14-,18-,19-,20+,24-/m1/s1

SMILES

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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:75636 chebi:75636	3-methylfumaryl-CoA 3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-3-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} 3-methylfumaryl-CoA(5-) 3-methylfumaryl-coenzyme A(5-)
kegg.compound:C18323 keggC:C18323	3-Methylfumaryl-CoA (E)-3-Carboxybut-2-enoyl-CoA Mesaconyl-C4-CoA
metacyc.compound:CPD-14205 metacycM:CPD-14205	3-methylfumaryl-CoA (E)-3-carboxybut-2-enoyl-CoA mesaconyl-C4-CoA
CHEBI:75856 chebi:75856	3-methylfumaryl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-3-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} 3-methylfumaryl-coenzyme A Mesaconyl-C4-CoA
seed.compound:cpd19588 seedM:cpd19588	Mesaconyl-C4-CoA (E)-3-carboxybut-2-enoyl-CoA 3-methylfumaryl-CoA mesaconyl-C4-CoA
keggC:M_C18323 seedM:M_cpd19588	secondary/obsolete/fantasy identifier