Structure Database (LMSD)

HO O HO OH O
Common Name
Xanthohumol E
Systematic Name
3'-Prenyl-6'',6''-dimethylpyrano[2'',3'':6',5']-4,2',4'-trihydroxychalcone
Synonyms
LM ID
LMPK12120263
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KRZGSPKDWYNTHE-XYOKQWHBSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)19-13-14-25(3,4)30-24(19)21(23(18)29)20(27)12-8-16-6-9-17(26)10-7-16/h5-10,12-14,26,28-29H,11H2,1-4H3/b12-8+
SMILES (Click to copy)
C1(O)C(C(/C=C/C2C=CC(O)=CC=2)=O)=C2OC(C)(C)C=CC2=C(O)C=1C/C=C(/C)\C

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0034917
CHEBI ID
175258
METABOLOMICS ID
FL1CAANP0005
PubChem CID
25245324

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 399.73
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.68
Molar Refractivity 118.63

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Created at
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Updated at
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