Structure Database (LMSD)

Common Name
Quercetin 3,3'-dimethyl ether 4'-(2-methylbutyrate)
Systematic Name
Synonyms
LM ID
LMPK12112741
Formula
C22H22O8
Exact Mass
Calculate m/z
414.13147
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GJXSHGNJOOZNFH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O8/c1-5-11(2)22(26)30-15-7-6-12(8-16(15)27-3)20-21(28-4)19(25)18-14(24)9-13(23)10-17(18)29-20/h6-11,23-24H,5H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(OC(=O)C(C)CC)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
179271
METABOLOMICS ID
FL5FDDNI0001
PubChem CID
44259687

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 365.94
Topological Polar Surface Area 115.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 4.74
Molar Refractivity 109.55

Admin

Created at
-
Updated at
-