Structure Database (LMSD)

Common Name
Quercetin 3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112182
Formula
C20H18O11
Exact Mass
Calculate m/z
434.084915
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)
OIIVLLGYOWZKFZ-UEAVMXHRSA-N
InChi (Click to copy)
InChI=1S/C20H18O11/c21-8-4-10(23)14-13(5-8)30-19(17(27)16(14)26)7-1-2-9(22)12(3-7)31-20-18(28)15(25)11(24)6-29-20/h1-5,11,15,18,20-25,27-28H,6H2/t11-,15+,18-,20+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0017
PubChem CID
38360295

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.99
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.43
Molar Refractivity 105.61

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Created at
-
Updated at
27th Sep 2021