Structure database (LMSD)

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LM IDLMPK12140007
Common NamePurpurin (W)
Systematic Name-
Synonyms-
Exact Mass
394.1416 (neutral)    Calculate m/z:
FormulaC23H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID42607797
METABOLOMICS IDFL2F19NC0001
InChIKeyQLKSLGRVBGVPPG-XODARUQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H22O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11
-17(27-20(14)18)13-7-5-4-6-8-13/h4-10,17,19,21-22H,11H2,1-3H3/t17-,19-,21-,22+/m
0/s1
SMILESC12C=CC3O[C@]4([H])OC(C)(C)[C@@]([H])(OC(C)=O)[C@]4([H])C=3C=1O[C@]([H])(C1C=CC=
CC=1)CC2=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
354.48Topological Polar
Surface Area
77.27Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP4.79Molar
Refractivity
104.61