Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-ethylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12111844
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
YRZVQHMIYVCUGI-USFRMQJTSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-2-32-22(31)21-17(29)16(28)18(30)23(35-21)34-20-15(27)14-12(26)7-11(25)8-13(14)33-19(20)9-3-5-10(24)6-4-9/h3-8,16-18,21,23-26,28-30H,2H2,1H3/t16-,17-,18+,21-,23+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(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
FL5FAAGS0007
PubChem CID
44258915

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 406.04
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.94
Molar Refractivity 120.01

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Created at
-
Updated at
25th Nov 2021