Structure database (LMSD)

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LM IDLMPK12140599
Common Nameβgarin
Systematic Name-
Synonyms-
Exact Mass
328.0947 (neutral)    Calculate m/z:
FormulaC18H16O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID442261
METABOLOMICS IDFL2FE8NS0001
InChIKeyIHPVFYLOGNNZLA-ZDUSSCGKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21
-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1
SMILESC12OCOC1=C(OC)C1C(=O)C[C@@]([H])(C3C=CC=CC=3OC)OC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
282.98Topological Polar
Surface Area
69.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP3.14Molar
Refractivity
84.43