Structure Database (LMSD)

OH OH O OH HO O
Common Name
Xanthohumol D
Systematic Name
3'-(2-Hydroxy-3-methylbutyl-3-enyl)-4,2',4'-trihydroxy-6'-methoxychalcone
Synonyms
LM ID
LMPK12120295
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
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)
IIWLGOCXDBSFCM-RMKNXTFCSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+
SMILES (Click to copy)
C1C(OC)=C(C(/C=C/C2C=CC(O)=CC=2)=O)C(O)=C(CC(C(C)=C)O)C=1O

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0035003
CHEBI ID
66335
METABOLOMICS ID
FL1CBANI0002
PubChem CID
10317069

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 354.32
Topological Polar Surface Area 107.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.47
Molar Refractivity 102.83

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Created at
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Updated at
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