Structure database (LMSD)

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LM IDLMPK12140037
Common NameAbyssinone II
Systematic Name-
Synonyms-
Exact Mass
324.1362 (neutral)    Calculate m/z:
FormulaC20H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID10064832
METABOLOMICS IDFL2F1ANI0004
InChIKeyNLTOTZSPOYWSSP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-2
0(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3
SMILESC1(O)=CC2OC(C3C=C(C/C=C(/C)\C)C(O)=CC=3)CC(=O)C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
309.72Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.31Molar
Refractivity
91.67