Structure Database (LMSD)

Common Name
Quercetin 3-(2''-acetylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12112258
Formula
C23H22O13
Exact Mass
Calculate m/z
506.106045
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)
AIHKAQUFJMNPAR-UOBBVKDSSA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-8(25)33-22-19(32)17(30)15(7-24)35-23(22)36-21-18(31)16-13(29)5-10(26)6-14(16)34-20(21)9-2-3-11(27)12(28)4-9/h2-6,15,17,19,22-24,26-30,32H,7H2,1H3/t15-,17+,19+,22-,23+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0093
PubChem CID
101851760

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 414.83
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.65
Molar Refractivity 121.68

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Created at
-
Updated at
23rd Dec 2021