Structure Database (LMSD)

Common Name
Xanthogalenol
Systematic Name
3'-Prenyl-4,2',6'-trihydroxy-4'-methoxychalcone
Synonyms
LM ID
LMPK12120307
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
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)
ALGFNVZQNNGHPA-YRNVUSSQSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
SMILES (Click to copy)
C1C(O)=C(C(/C=C/C2C=CC(O)=CC=2)=O)C(O)=C(C/C=C(/C)\C)C=1OC

Other Databases

HMDB ID
HMDB0035002
CHEBI ID
136826
METABOLOMICS ID
FL1CCANI0001
PubChem CID
14309735

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 345.53
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.22
Molar Refractivity 100.93

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Updated at
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