Structure Database (LMSD)

Common Name
Anthyllisone
Systematic Name
5-Prenyl-6'',6''-dimethylpyrano[2'',3'':4,3]-2',4'-dihydroxychalcone
Synonyms
LM ID
LMPK12120088
Formula
C25H26O4
Exact Mass
Calculate m/z
390.18311
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)
UFUYLMBCDWVANM-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C25H26O4/c1-16(2)5-7-18-13-17(14-19-11-12-25(3,4)29-24(18)19)6-10-22(27)21-9-8-20(26)15-23(21)28/h5-6,8-15,26,28H,7H2,1-4H3/b10-6+
SMILES (Click to copy)
C1(O)C=CC(C(/C=C/C2C=C(C/C=C(/C)\C)C3OC(C)(C)C=CC=3C=2)=O)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1C1ANP0013
PubChem CID
42607539

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 390.94
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.97
Molar Refractivity 116.97

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Updated at
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