Structure Database (LMSD)

Common Name
Quercetin 3'-glucoside-7-acetate
Systematic Name
Synonyms
LM ID
LMPK12112224
Formula
C23H22O13
Exact Mass
Calculate m/z
506.106045
Status
Active
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)
YPRSSMIANKNTIN-MQEWLLHDSA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-8(25)33-10-5-12(27)16-14(6-10)34-22(20(31)18(16)29)9-2-3-11(26)13(4-9)35-23-21(32)19(30)17(28)15(7-24)36-23/h2-6,15,17,19,21,23-24,26-28,30-32H,7H2,1H3/t15-,17-,19+,21-,23-/m1/s1
SMILES (Click to copy)
C1(OC(=O)C)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0059
PubChem CID
44259268

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 2.30
Molar Refractivity 121.78

Admin

Created at
-
Updated at
3rd Jan 2022