Structure database (LMSD)

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LM IDLMPK12130037
Common NameAntiarone A
Systematic Name-
Synonyms-
Exact Mass
422.1729 (neutral)    Calculate m/z:
FormulaC25H26O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607769
METABOLOMICS IDFL1AACNI0001
InChIKeySFSKUBOZWLSXOU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H26O6/c1-13(2)5-8-16-15(7-10-18(26)23(16)28)11-21-25(30)22-20(31-21)
12-19(27)17(24(22)29)9-6-14(3)4/h5-7,10-12,26-29H,8-9H2,1-4H3
SMILESC12C(=O)C(=CC3C(C/C=C(\C)/C)=C(O)C(O)=CC=3)OC=1C=C(O)C(C/C=C(\C)/C)=C2O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
408.52Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP5.14Molar
Refractivity
118.75