Structure database (LMSD)

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LM IDLMPK13040009
Common NameEmodin 8-glucoside
Systematic Name-
Synonyms-
Exact Mass
432.1057 (neutral)    Calculate m/z:
FormulaC21H20O10
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID99649
KEGG IDC10345
InChIKeyHSWIRQIYASIOBE-JNHRPPPUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-2
1-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19
+,20-,21-/m1/s1
SMILESC12C(=O)C3=C(C=C(C=C3O)C)C(=O)C=1C=C(C=C2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)
O1)O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
367.40Topological Polar
Surface Area
176.05Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP1.08Molar
Refractivity
105.26