Structure Database (LMSD)

Common Name
Rhamnocitrin 3-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112575
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)
QZBZMHBKELXHBZ-NTKSAMNMSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-31-10-6-11(24)13-12(7-10)32-18(8-2-4-9(23)5-3-8)19(14(13)25)33-22-17(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)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCAGS0003
PubChem CID
44259557

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