Structure Database (LMSD)

Common Name
Quercetin 3-methyl ether 3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112705
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
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)
ASKKBGQVSVTIAW-HVQFUZGHSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c1-29-20-17(27)15-11(24)5-9(22)6-14(15)31-19(20)8-2-3-10(23)13(4-8)32-21-18(28)16(26)12(25)7-30-21/h2-6,12,16,18,21-26,28H,7H2,1H3/t12-,16+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDCGS0006
PubChem CID
38360299

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.73
Molar Refractivity 110.50

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Created at
-
Updated at
12th Apr 2022