Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13040015
Common NameRhein (W)
Systematic Name-
Synonyms-
Exact Mass
284.0321 (neutral)    Calculate m/z:
FormulaC15H8O6
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID10168
KEGG IDC10401
HMDB IDHMDB0032876
CAYMAN ID17345
InChIKeyFCDLCPWAQCPTKC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h
1-5,16-17H,(H,20,21)
SMILESC12C(O)=CC(C(=O)O)=CC=1C(=O)C1=C(C(O)=CC=C1)C2=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
238.16Topological Polar
Surface Area
111.90Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP1.57Molar
Refractivity
70.04