CHEBI:57381 - itaconyl-CoA(5−)

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ChEBI Name itaconyl-CoA(5−)
ChEBI ID CHEBI:57381
ChEBI ASCII Name itaconyl-CoA(5-)
Definition Pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H35N7O19P3S
Net Charge -5
Average Mass 874.57800
Monoisotopic Mass 874.09487
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
InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-I
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([O-])=O
Metabolite of Species Details
Saccharomyces cerevisiae (NCBI:txid4932) Source: yeast.sf.net See: PubMed
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): Saccharomyces cerevisiae metabolite
Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing itaconyl-CoA(5−) (CHEBI:57381) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
itaconyl-CoA(5−) (CHEBI:57381) has role human metabolite (CHEBI:77746)
itaconyl-CoA(5−) (CHEBI:57381) is a acyl-CoA oxoanion (CHEBI:58946)
itaconyl-CoA(5−) (CHEBI:57381) is conjugate base of itaconyl-CoA (CHEBI:15528)
Incoming itaconyl-CoA (CHEBI:15528) is conjugate acid of itaconyl-CoA(5−) (CHEBI:57381)
IUPAC Name
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}
Synonym Source
itaconyl-CoA UniProt
Last Modified
21 January 2016