Structure Database (LMSD)

OH O O OH O HO
Common Name
Dehydrocycloxanthohumol hydrate
Systematic Name
6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxy-6'-methoxychalcone
Synonyms
  • Xanthohumol B
LM ID
LMPK12120299
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)
GUQGMEWOCKDLDE-RMKNXTFCSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+
SMILES (Click to copy)
C1(O)C=CC(/C=C/C(C2C(OC)=CC3OC(C)(C)C(O)CC=3C=2O)=O)=CC=1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0034867
CHEBI ID
66334
METABOLOMICS ID
FL1CBANP0003
PubChem CID
9799506

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 344.60
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.65
Molar Refractivity 101.57

Admin

Created at
-
Updated at
-