Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13040006
Common NameChrysophanol
Systematic Name-
Synonyms-
Exact Mass
254.0579 (neutral)    Calculate m/z:
FormulaC15H10O4
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID10208
KEGG IDC10315
HMDB IDHMDB0030670
CHEBI ID3687
CAYMAN ID19870
InChIKeyLQGUBLBATBMXHT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,1
6-17H,1H3
SMILESC12C=C(C=C(O)C=1C(=O)C1=C(C=CC=C1O)C2=O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
223.22Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.18Molar
Refractivity
67.82