Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13040008
Common NameEmodin (W)
Systematic Name-
Synonyms-
Exact Mass
270.0528 (neutral)    Calculate m/z:
FormulaC15H10O5
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID3220
KEGG IDC10343
HMDB IDHMDB0035214
CHEBI ID42223
CAYMAN ID13109
InChIKeyRHMXXJGYXNZAPX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-
5,16-18H,1H3
SMILESC12C(O)=CC(C)=CC=1C(=O)C1=C(C(O)=CC(O)=C1)C2=O
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
232.01Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP1.89Molar
Refractivity
69.48