Structure Database (LMSD)

Common Name
Quercetin 3-(6''-ethylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12112175
Formula
C23H22O13
Exact Mass
Calculate m/z
506.106045
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)
ARHZOOUFQQMDOW-USFRMQJTSA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-2-33-22(32)21-17(30)16(29)18(31)23(36-21)35-20-15(28)14-12(27)6-9(24)7-13(14)34-19(20)8-3-4-10(25)11(26)5-8/h3-7,16-18,21,23-27,29-31H,2H2,1H3/t16-,17-,18+,21-,23+/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)OCC)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0010
PubChem CID
44259221

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 414.83
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.65
Molar Refractivity 121.68

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Created at
-
Updated at
25th Nov 2021