Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13090007
Common NameAstringin
Systematic Name-
Synonyms-
Exact Mass
406.1264 (neutral)    Calculate m/z:
FormulaC20H22O9
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
PubChem CID5281712
KEGG IDC10245
InChIKeyPERPNFLGJXUDDW-CUYWLFDKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-
1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
SMILESC1=C(O)C=C(/C=C/C2=CC(O)=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 Atoms29Rings3Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
356.31Topological Polar
Surface Area
162.14Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
9
 logP1.87Molar
Refractivity
104.25