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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name indol-3-ylacetyl-CoA(4−)
ChEBI ID CHEBI:57271
ChEBI ASCII Name indol-3-ylacetyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB4375647, eMolecules:478690, ZINC000001532556
Download Molfile XML SDF
Formula C31H39N8O17P3S
Net Charge -4
Average Mass 920.67100
Monoisotopic Mass 920.13887
InChI InChI=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
InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-J
SMILES CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12
ChEBI Ontology
Outgoing 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 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 Sources
(indol-3-yl)acetyl-CoA UniProt
indol-3-ylacetyl-CoA tetraanion ChEBI
indol-3-ylacetyl-coenzyme A(4−) ChEBI
S-(indol-3-ylacetyl)-CoA(4−) ChEBI
Last Modified
10 January 2022