Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13040002
Common NameAloe-emodin (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 CID10207
KEGG IDC10294
HMDB IDHMDB0030829
CAYMAN ID11677
InChIKeyYDQWDHRMZQUTBA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-
5,16-18H,6H2
SMILESC12C=C(C=C(O)C=1C(=O)C1=C(C=CC=C1O)C2=O)CO
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
232.01Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP1.37Molar
Refractivity
69.00