Structure database (LMSD)

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LM IDLMPK13040007
Common NameChrysophanol 8-O-β-D-glucoside
Systematic Name-
Synonyms-
Exact Mass
416.1107 (neutral)    Calculate m/z:
FormulaC21H20O9
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID442731
KEGG IDC10316
CHEBI ID3688
InChIKeyWMMOMSNMMDMSRB-JNHRPPPUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-2
0(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,2
0-,21-/m1/s1
SMILESC12C(=O)C3=C(C=C(C=C3O)C)C(=O)C=1C=CC=C2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O
1)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
358.61Topological Polar
Surface Area
155.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP1.37Molar
Refractivity
103.60