Structure Database (LMSD)

Common Name
Quercetin 3- (3''-acetylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12112066
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)
OCVFBAUXTBKWGG-JJQVTLSRSA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-8(25)33-21-17(30)15(7-24)35-23(19(21)32)36-22-18(31)16-13(29)5-10(26)6-14(16)34-20(22)9-2-3-11(27)12(28)4-9/h2-6,15,17,19,21,23-24,26-30,32H,7H2,1H3/t15-,17+,19-,21+,23+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0026
PubChem CID
44259116

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
28th Nov 2021