Structure Database (LMSD)

Common Name
Quercetin 3-methyl ether 7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112704
Formula
C22H20O13
Exact Mass
Calculate m/z
492.090395
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)
JIDFZGSERZHTFO-NTKSAMNMSA-N
InChi (Click to copy)
InChI=1S/C22H20O13/c1-32-19-14(26)13-11(25)5-8(33-22-17(29)15(27)16(28)20(35-22)21(30)31)6-12(13)34-18(19)7-2-3-9(23)10(24)4-7/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDCGS0005
PubChem CID
44259662

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.53
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.19
Molar Refractivity 117.08

Admin

Created at
-
Updated at
3rd Nov 2021