Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140014
Common NameIsoderricin A
Systematic Name-
Synonyms-
Exact Mass
322.1569 (neutral)    Calculate m/z:
FormulaC21H22O3
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID12310898
METABOLOMICS IDFL2F19NI0005
InChIKeyVQBWFYNSXWMURP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O3/c1-14(2)9-10-17-19(23-3)12-11-16-18(22)13-20(24-21(16)17)15-7-
5-4-6-8-15/h4-9,11-12,20H,10,13H2,1-3H3
SMILESC1C(OC)=C(C/C=C(/C)\C)C2OC(C3C=CC=CC=3)CC(=O)C=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
318.23Topological Polar
Surface Area
37.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP4.91Molar
Refractivity
94.89