Structure Database (LMSD)

Common Name
Quercetin 3-alpha-L-arabinofuranosyl-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112231
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
GPNPEZQRRZCPJF-HZBBBVLOSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c27-6-14-17(33)20(36)24(42-25-21(37)18(34)15(7-28)39-25)26(40-14)41-23-19(35)16-12(32)4-9(29)5-13(16)38-22(23)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-21,24-34,36-37H,6-7H2/t14-,15+,17-,18+,20+,21-,24-,25+,26+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FACGS0066
PubChem CID
44259275

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.97
Molar Refractivity 141.30

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Created at
-
Updated at
4th Jan 2022