3-methylfumaryl-CoA(5-) (CHEBI:75636)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:75636 - 3-methylfumaryl-CoA(5−)

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:75636
ChEBI Name	3-methylfumaryl-CoA(5−)
Stars
ASCII Name	3-methylfumaryl-CoA(5-)
Definition	An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA.
Last Modified	2 February 2017
Submitter	KAX
Downloads	Molfile

Formula	C26H35N7O19P3S
Net Charge	-5
Average Mass	874.585
Monoisotopic Mass	874.09487
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-]
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
InChIKey	UQKJYLOHHMRSFE-CBBDEUQJSA-I

ChEBI Ontology

Outgoing Relation(s)
	3-methylfumaryl-CoA(5−) (CHEBI:75636) is a ω-carboxy-(fatty acyl)-CoA(5−) (CHEBI:177898)
	3-methylfumaryl-CoA(5−) (CHEBI:75636) is a ω-carboxyacyl-CoA(5−) (CHEBI:133241)
	3-methylfumaryl-CoA(5−) (CHEBI:75636) is conjugate base of 3-methylfumaryl-CoA (CHEBI:75856)
Incoming Relation(s)
	3-methylfumaryl-CoA (CHEBI:75856) is conjugate acid of 3-methylfumaryl-CoA(5−) (CHEBI:75636)

IUPAC Name
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}

Synonym	Source
3-methylfumaryl-coenzyme A(5−)	ChEBI

UniProt Name	Source
3-methylfumaryl-CoA	UniProt

Manual Xrefs	Databases
CPD-14205	MetaCyc

Citations