Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140041
Common NameGlabrol
Systematic Name-
Synonyms-
Exact Mass
392.1988 (neutral)    Calculate m/z:
FormulaC25H28O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID480768
METABOLOMICS IDFL2F1ANI0008
HMDB IDHMDB0029531
InChIKeyCUFAXDWQDQQKFF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3
Click to highlight InChI
SMILES
C1C(O)=C(C/C=C(\C)/C)C2OC(C3C=C(C/C=C(\C)/C)C(O)=CC=3)CC(=O)C=2C=1
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
393.58Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.82Molar
Refractivity
114.80