Structure Database (LMSD)

Common Name
Kaempferol 5-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12111905
Formula
C21H18O12
Exact Mass
Calculate m/z
462.07983
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)
AESGYRCGOWUBNU-JENRNSKYSA-N
InChi (Click to copy)
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(31-18)5-9(23)6-11(12)32-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)/t14-,16-,17+,19-,21+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O)C(=O)C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)=CC(O)=CC=2O1

Other Databases

CHEBI ID
75723
METABOLOMICS ID
FL5FAAGS0070
PubChem CID
57330529

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 371.44
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.18
Molar Refractivity 110.53

Admin

Created at
-
Updated at
22nd Nov 2021