Structure Database (LMSD)

Common Name
Quercetin 3,3'-dimethyl ether 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112735
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)
WUNUUGOHRCMFOC-BPAZWDACSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-13-5-9(3-4-12(13)34-23-20(30)19(29)17(27)15(8-24)35-23)21-22(32-2)18(28)16-11(26)6-10(25)7-14(16)33-21/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDDGS0002
PubChem CID
44259682

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
22nd Dec 2021