Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13090009
Common Name3-hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid
Systematic Name-
Synonyms-
Exact Mass
338.1518 (neutral)    Calculate m/z:
FormulaC21H22O4
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
PubChem CID5281715
KEGG IDC10264
HMDB IDHMDB0039439
InChIKeyDFMCTODOEICLEB-ZRDIBKRKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-
19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+
SMILESC1=C(OC)C(C/C=C(\C)/C)=C(/C=C/C2=CC=CC=C2)C(C(O)=O)=C1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings2Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
336.74Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.78Molar
Refractivity
100.12