Structure database (LMSD)

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LM IDLMPK12130038
Common NameAntiarone B
Systematic Name-
Synonyms-
Exact Mass
422.1729 (neutral)    Calculate m/z:
FormulaC25H26O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607770
METABOLOMICS IDFL1AACNI0002
InChIKeyDGOXJSOLPSTJOD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(18(8-6-14(3)4)24(29)23(15)28)10-21-25(30)22-19(27)11-17(26)12-20(22)31-21/h5-6,9-12,26-29H,7-8H2,1-4H3
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SMILES
C12C(=O)C(=CC3C(C/C=C(\C)/C)=C(O)C(O)=C(C/C=C(\C)/C)C=3)OC=1C=C(O)C=C2O
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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