Structure Database (LMSD)

Common Name
alpha,beta-Dihydroxanthohumol
Systematic Name
4,2',4'-Trihydroxy-6'-methoxy-3'-prenyldihydrochalcone
Synonyms
LM ID
LMPK12120536
Formula
C21H24O5
Exact Mass
Calculate m/z
356.162375
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)
SVTCZHIDEDUTBH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3
SMILES (Click to copy)
C1(O)C(C/C=C(/C)\C)=C(O)C(C(=O)CCC2C=CC(O)=CC=2)=C(OC)C=1

Other Databases

HMDB ID
HMDB0035440
CHEBI ID
66332
METABOLOMICS ID
FL1DBANI0001
PubChem CID
10450920

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 348.17
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.14
Molar Refractivity 100.22

Admin

Created at
-
Updated at
-