Structure Database (LMSD)

Common Name
Quercimeritrin
Systematic Name
Quercetin-7-O-glucoside
Synonyms
LM ID
LMPK12112179
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
Status
Active
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)
BBFYUPYFXSSMNV-HMGRVEAOSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C12639
CHEBI ID
28529
METABOLOMICS ID
FL5FACGS0014
PubChem CID
5282160

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
29th Nov 2021