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CHEBI:57271 - indol-3-ylacetyl-CoA(4−)

ChEBI IDCHEBI:57271
ChEBI Nameindol-3-ylacetyl-CoA(4−)
Stars
ASCII Nameindol-3-ylacetyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups.
Last Modified10 January 2022
DownloadsMolfile
FormulaC31H39N8O17P3S
Net Charge-4
Average Mass920.681
Monoisotopic Mass920.13887
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)/p-4/t20-,24-,25-,26+,30-/m1/s1
InChIKeyWXOGUAPLOCTRFO-HSJNEKGZSA-J
ChEBI Ontology
Outgoing Relation(s)
indol-3-ylacetyl-CoA(4−) (CHEBI:57271) is a acyl-CoA(4−) (CHEBI:58342)
indol-3-ylacetyl-CoA(4−) (CHEBI:57271) is conjugate base of indol-3-ylacetyl-CoA (CHEBI:12755)
Incoming Relation(s)
indol-3-ylacetyl-CoA (CHEBI:12755) is conjugate acid of indol-3-ylacetyl-CoA(4−) (CHEBI:57271)
IUPAC Name 
3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]
Synonyms  Source
indol-3-ylacetyl-CoA tetraanionChEBI
indol-3-ylacetyl-coenzyme A(4−)ChEBI
S-(indol-3-ylacetyl)-CoA(4−)ChEBI
UniProt Name  Source
(indol-3-yl)acetyl-CoAUniProt