Structure Database (LMSD)

Common Name
Quercetin 3-(6''-methylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12112174
Formula
C22H20O13
Exact Mass
Calculate m/z
492.090395
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)
DAKHAONGVOPWRO-NTKSAMNMSA-N
InChi (Click to copy)
InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)OC)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0009
PubChem CID
21722016

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 1.97
Molar Refractivity 116.57

Admin

Created at
-
Updated at
25th Nov 2021