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CHEBI:57381 - itaconyl-CoA(5−)

ChEBI IDCHEBI:57381
ChEBI Nameitaconyl-CoA(5−)
Stars
ASCII Nameitaconyl-CoA(5-)
DefinitionPentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Last Modified21 January 2016
DownloadsMolfile
FormulaC26H35N7O19P3S
Net Charge-5
Average Mass874.585
Monoisotopic Mass874.09487
SMILESC=C(CC(=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-]
InChIInChI=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
InChIKeyNFVGYLGSSJPRKW-CITAKDKDSA-I
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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}
UniProt Name  Source
itaconyl-CoAUniProt