Structure Database (LMSD)

Systematic Name
1-(2,5-dihydro-6,8-dihydroxy-3-methyl-1-benzoxepin-7-yl)-3-phenyl-1-propanone
Synonyms
LM ID
LMPK12120501
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
IDWBWCUFKGRGML-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-13-7-9-15-18(24-12-13)11-17(22)19(20(15)23)16(21)10-8-14-5-3-2-4-6-14/h2-7,11,22-23H,8-10,12H2,1H3
SMILES (Click to copy)
C12OCC(C)=CCC=1C(O)=C(C(=O)CCC1C=CC=CC=1)C(O)=C2

Other Databases

CHEBI ID
197113
METABOLOMICS ID
FL1DA9NR0003
PubChem CID
42607683

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 309.72
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.08
Molar Refractivity 92.31

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Updated at
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