Structure Database (LMSD)

Common Name
Quercetin 3,4'-dimethyl ether 7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112757
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
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)
DBZKCUWFRLLAMD-BPAZWDACSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-13-4-3-9(5-11(13)25)21-22(32-2)18(28)16-12(26)6-10(7-14(16)34-21)33-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1
SMILES (Click to copy)
C1C=C(OC)C(O)=CC=1C1=C(OC)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FDEGS0001
PubChem CID
44259696

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.68
Molar Refractivity 121.91

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Created at
-
Updated at
25th Nov 2021