Structure Database (LMSD)

HO O O HO O
Systematic Name
6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':2',3']-4'-hydroxy-6'-methoxychalcone
Synonyms
LM ID
LMPK12120239
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
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)
RRZAYLBTMJCGOF-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-21(2)18(24)11-14-16(23)12-17(25-3)19(20(14)26-21)15(22)10-9-13-7-5-4-6-8-13/h4-10,12,18,23-24H,11H2,1-3H3/b10-9+
SMILES (Click to copy)
C1(O)C=C(OC)C(C(/C=C/C2C=CC=CC=2)=O)=C2OC(C)(C)C(O)CC=12

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CA9NP0012
PubChem CID
42607598

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 335.81
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.94
Molar Refractivity 99.91

Admin

Created at
-
Updated at
-