Structure Database (LMSD)

Common Name
Quercetin 3-(4''-malonylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112255
Formula
C24H22O14
Exact Mass
Calculate m/z
534.10096
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)
QDSMZEFEPNUCQR-BHDLTAGWSA-N
InChi (Click to copy)
InChI=1S/C24H22O14/c1-8-21(37-16(31)7-15(29)30)19(33)20(34)24(35-8)38-23-18(32)17-13(28)5-10(25)6-14(17)36-22(23)9-2-3-11(26)12(27)4-9/h2-6,8,19-21,24-28,33-34H,7H2,1H3,(H,29,30)/t8-,19-,20+,21-,24-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0090
PubChem CID
101720808

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 438.28
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.85
Molar Refractivity 126.36

Admin

Created at
-
Updated at
23rd Dec 2021