Structure Database (LMSD)

Common Name
Quercetin 4'-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112228
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
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)
OIUBYZLTFSLSBY-HMFCTUEFSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19-,21-/m1/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

Wikipedia
Quercetin_galactoside
METABOLOMICS ID
FL5FACGS0063
PubChem CID
91363802

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.08
Molar Refractivity 112.13

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Created at
-
Updated at
18th Nov 2021