EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:57344 - 3-methylbut-2-enoyl-CoA(4−)

ChEBI IDCHEBI:57344
ChEBI Name3-methylbut-2-enoyl-CoA(4−)
Stars
ASCII Name3-methylbut-2-enoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified14 January 2025
DownloadsMolfile
FormulaC26H38N7O17P3S
Net Charge-4
Average Mass845.611
Monoisotopic Mass845.12797
SMILESCC(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-]
InChIInChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1
InChIKeyBXIPALATIYNHJN-ZMHDXICWSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3-methylbut-2-enoyl-CoA(4−) (CHEBI:57344) has role human metabolite (CHEBI:77746)
3-methylbut-2-enoyl-CoA(4−) (CHEBI:57344) is a acyl-CoA(4−) (CHEBI:58342)
3-methylbut-2-enoyl-CoA(4−) (CHEBI:57344) is conjugate base of 3-methylbut-2-enoyl-CoA (CHEBI:15486)
Incoming Relation(s)
3-methylbut-2-enoyl-CoA (CHEBI:15486) is conjugate acid of 3-methylbut-2-enoyl-CoA(4−) (CHEBI:57344)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}
Synonyms  Source
3-methylbut-2-enoyl-coenzyme A(4−)ChEBI
3-methylbut-2-enoyl-CoA tetraanionChEBI
UniProt Name  Source
3-methylbut-2-enoyl-CoAUniProt