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
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-ylacetyl-CoA tetraanion ChEBI
indol-3-ylacetyl-coenzyme A(4−) ChEBI
S-(indol-3-ylacetyl)-CoA(4−) ChEBI
S-2-(indol-3-yl)acetyl-CoA UniProt
Last Modified
21 June 2014