Structure Database (LMSD)

Common Name
indol-3-ylacetyl-CoA
Systematic 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
  • S-(indol-3-ylacetyl)-CoA
  • S-(indol-3-ylacetyl)-coenzyme A
  • indol-3-ylacetyl-coenzyme A
LM ID
LMFA07050330
Status
Active
Exact Mass
Calculate m/z
924.167983
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WXOGUAPLOCTRFO-HSJNEKGZSA-N
InChi (Click to copy)
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)/t20-,24-,25-,26+,30-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CC2=CNC3=C2C=CC=C3)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 5
Aromatic Rings 4
Rotatable Bonds 22
Van der Waals Molecular Volume 725.85
Topological Polar Surface Area 381.49
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 21
logP 3.48
Molar Refractivity 212.98

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022