Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12070010
Common NameErybraedin E
Systematic Name-
Synonyms-
Exact Mass
348.1362 (neutral)    Calculate m/z:
FormulaC22H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID471690
METABOLOMICS IDFLID1ANF0004
InChIKeyVAVHXRDWDOYXSV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H20O4/c1-12(2)3-4-15-18(23)6-5-14-17-11-25-20-10-19-13(7-8-24-19)9-1
6(20)22(17)26-21(14)15/h3,5-10,17,22-23H,4,11H2,1-2H3
SMILESC12OC=CC1=CC1C3OC4C(C/C=C(/C)\C)=C(O)C=CC=4C3COC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
319.60Topological Polar
Surface Area
54.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP5.16Molar
Refractivity
99.44