Structure Database (LMSD)

Common Name
Isouvaretin
Systematic Name
Synonyms
LM ID
LMPK12120467
Formula
C23H22O5
Exact Mass
Calculate m/z
378.146725
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)
WKYGVDYQMIWYES-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O5/c1-28-23-17(13-16-9-5-6-10-18(16)24)20(26)14-21(27)22(23)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3
SMILES (Click to copy)
C1(O)C(CC2C=CC=CC=2O)=C(OC)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1

Other Databases

KEGG ID
C09759
CHEBI ID
6068
METABOLOMICS ID
FL1DA9NC0001
PubChem CID
151670

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 354.23
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.22
Molar Refractivity 106.33

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Updated at
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