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CHEBI:12755 - indol-3-ylacetyl-CoA

ChEBI IDCHEBI:12755
ChEBI Nameindol-3-ylacetyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid.
Secondary ChEBI IDCHEBI:79972
Last Modified23 July 2024
DownloadsMolfile
FormulaC31H43N8O17P3S
Net Charge0
Average Mass924.713
Monoisotopic Mass924.16797
SMILESCC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cnc2ccccc12
InChIInChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1
InChIKeyWXOGUAPLOCTRFO-HSJNEKGZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
indol-3-ylacetyl-CoA (CHEBI:12755) has functional parent coenzyme A (CHEBI:15346)
indol-3-ylacetyl-CoA (CHEBI:12755) has functional parent indole-3-acetic acid (CHEBI:16411)
indol-3-ylacetyl-CoA (CHEBI:12755) is a acyl-CoA (CHEBI:17984)
indol-3-ylacetyl-CoA (CHEBI:12755) is conjugate acid of indol-3-ylacetyl-CoA(4−) (CHEBI:57271)
Incoming Relation(s)
indol-3-ylacetyl-CoA(4−) (CHEBI:57271) is conjugate base of indol-3-ylacetyl-CoA (CHEBI:12755)
IUPAC Name 
3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]
Synonyms  Source
S-(indol-3-ylacetyl)-coenzyme AChEBI
indol-3-ylacetyl-coenzyme AChEBI
S-(indol-3-ylacetyl)-CoAChEBI
S-2-(indol-3-yl)acetyl-CoAChEBI
Manual XrefsDatabases
C15489KEGG COMPOUND