Structure Database (LMSD)

Common Name
Quercetin 7-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110566
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)
VCENEKCOSRMNSZ-MQEWLLHDSA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-8(24)33-7-15-17(28)19(30)21(32)23(36-15)34-10-5-13(27)16-14(6-10)35-22(20(31)18(16)29)9-2-3-11(25)12(26)4-9/h2-6,15,17,19,21,23,25-28,30-32H,7H2,1H3/t15-,17-,19+,21-,23-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0096
PubChem CID
44257999

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