Structure Database (LMSD)

Common Name
Quercetin 7-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112177
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)
RRZGGCNIIVPLCJ-UDEZELNTSA-N
InChi (Click to copy)
InChI=1S/C20H18O11/c21-9-2-1-7(3-10(9)22)19-17(27)16(26)14-11(23)4-8(5-13(14)31-19)30-20-18(28)15(25)12(24)6-29-20/h1-5,12,15,18,20-25,27-28H,6H2/t12-,15+,18-,20+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0012
PubChem CID
44259223

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
12th Apr 2022