Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12160022
Common NameScandenin
Systematic Name-
Synonyms-
Exact Mass
434.1729 (neutral)    Calculate m/z:
FormulaC26H26O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID54676535
METABOLOMICS IDFLIHBANP0001
InChIKeyAAKJUGSASOCUFQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(2
8)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3
SMILESC12OC(C)(C)C=CC=1C1OC(=O)C(C3=CC=C(O)C=C3)=C(O)C=1C(OC)=C2C/C=C(\C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
402.56Topological Polar
Surface Area
91.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP6.76Molar
Refractivity
125.30