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CHEBI:28188 - 3-methylbut-3-enoyl-CoA

ChEBI IDCHEBI:28188
ChEBI Name3-methylbut-3-enoyl-CoA
Stars
DefinitionA hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid.
Secondary ChEBI IDsCHEBI:1589, CHEBI:20120
Last Modified5 February 2018
DownloadsMolfile
FormulaC26H42N7O17P3S
Net Charge0
Average Mass849.643
Monoisotopic Mass849.15707
SMILESC=C(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/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
InChIKeyJBMJJWIKMZYESJ-ZMHDXICWSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-methylbut-3-enoyl-CoA (CHEBI:28188) has functional parent coenzyme A (CHEBI:15346)
3-methylbut-3-enoyl-CoA (CHEBI:28188) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
3-methylbut-3-enoyl-CoA (CHEBI:28188) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
3-methylbut-3-enoyl-CoA (CHEBI:28188) is a short-chain fatty acyl-CoA (CHEBI:61905)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-methylbut-3-enoyl-coenzyme AChEBI
3-Methyl-vinylacetyl-CoAKEGG COMPOUND
3-methyl-vinylacetyl-coenzyme AChEBI
Manual XrefsDatabases
C03466KEGG COMPOUND
Citations