Structure Database (LMSD)

Common Name
Kaempferol 3-methyl ether 7-glucuronide
Systematic Name
Synonyms
  • Bracteoside
LM ID
LMPK12112673
Formula
C22H20O12
Exact Mass
Calculate m/z
476.09548
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)
DKWQRYDJKSHULB-NTKSAMNMSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-31-19-14(25)13-11(24)6-10(7-12(13)33-18(19)8-2-4-9(23)5-3-8)32-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-24,26-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(OC)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FDAGS0005
PubChem CID
12085822

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 388.74
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.48
Molar Refractivity 115.41

Admin

Created at
-
Updated at
3rd Nov 2021