ChEBI logo

ChEBI


    The database and ontology of Chemical Entities of Biological Interest

spacer

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

Search for only All in ChEBI

Main     ChEBI Ontology     Automatic Xrefs      
ChEBI Name 3-methylbut-2-enoyl-CoA(4−)
ChEBI ID CHEBI:57344
ChEBI ASCII Name 3-methylbut-2-enoyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
See structure as:  Image  Applet
Save molfile Download Molfile
Formula Source
C26H38N7O17P3S ChEBI
Net Charge -4
Average Mass 845.60300
InChI
InChI=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
InChIKey
BXIPALATIYNHJN-ZMHDXICWSA-J
SMILES
CC(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]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Metabolite of Species Source
Isolated from Homo sapiens (NCBI:9606) DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more on the ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
3-methylbut-2-enoyl-CoA UniProt
3-methylbut-2-enoyl-CoA tetraanion ChEBI
3-methylbut-2-enoyl-coenzyme A(4−) ChEBI
Last Modified
10 March 2014

spacer
spacer