Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13040013
Common NamePhyscion 8-glucoside
Systematic Name-
Synonyms-
Exact Mass
446.1213 (neutral)    Calculate m/z:
FormulaC22H22O10
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID168938
KEGG IDC10384
HMDB IDHMDB0035931
InChIKeyPOMKXWCJRHNLRP-DQMLXFRHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)
31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,
18-,20+,21-,22-/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)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
384.70Topological Polar
Surface Area
165.05Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP1.38Molar
Refractivity
110.15