Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13090012
Common NamePiceid (W)
Systematic Name-
SynonymsPolydatin; 3,4,5-Trihydroxystilbene-3-β-monoglucoside
Exact Mass
390.1315 (neutral)    Calculate m/z:
FormulaC20H22O8
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
PubChem CID5281718
KEGG IDC10275
HMDB IDHMDB0030564
CAYMAN ID13932
InChIKeyHSTZMXCBWJGKHG-CUYWLFDKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2
-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
SMILESC1=C(O)C=C(/C=C/C2=CC=C(O)C=C2)C=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
347.52Topological Polar
Surface Area
141.91Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP2.16Molar
Refractivity
102.59