Compound Summary

General Compound Information

grandinin

Description
Not Available
Synonyms
115166-32-0; (46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-Pentadecahydroxy-46-[(3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone; DTXSID101029292; Q5595443; pentadecahydroxy-[(3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl][?]pentone;
FlavorDB ID
855
PUBCHEM ID
492392
Molecular Weight
1066.7
Molecular Formula
C46H34O30
Openeye Can Smiles
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8(C(C(C(O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
IUPAC Inchikey
GCEXRPOQEVIITL-XJDSPLDHSA-N
Similarity
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Compound Classification
  • ClassyFire Ontology
Compound Quality
CATEGORY QUALITY THRESHOLD OCCURENCE REFERENCE
taste astringent 2.000e-1 µmol/L whisky details
taste bitter 6.150e+2 µmol/L whisky details
taste astringent 2.000e-1 µmol/L whisky details
Compound Toxicity
Toxicity and Food Additive Safety of this compound is not available!
Receptors
Receptor REFERENCE EC50 [µM] Effective Concentration [µM]
TAS2R7 details 2.43 100.00
GC-MS Consensus Spectra
GC-MS Consensus Spectra information of this compound is not available!