Structure Database (LMSD)

Common Name
Quercetin 7,3',4'-trimethyl ether 3-alpha-L-arabinopyranoside
Systematic Name
Synonyms
LM ID
LMPK12112655
Formula
C23H24O11
Exact Mass
Calculate m/z
476.131865
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)
XRKQHYZMAJTOFJ-UGKSFNJSSA-N
InChi (Click to copy)
InChI=1S/C23H24O11/c1-29-11-7-12(24)17-16(8-11)33-21(10-4-5-14(30-2)15(6-10)31-3)22(19(17)27)34-23-20(28)18(26)13(25)9-32-23/h4-8,13,18,20,23-26,28H,9H2,1-3H3/t13-,18-,20+,23-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCFGS0001
PubChem CID
44259628

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 399.89
Topological Polar Surface Area 159.35
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 3.34
Molar Refractivity 120.28

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Created at
-
Updated at
4th Jan 2022