Structure Database (LMSD)

Common Name
Quercetagetin 7-methyl ether 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112965
Formula
C22H22O13
Exact Mass
Calculate m/z
494.106045
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)
OHSGVBDKNDXXOL-CQZUKOJFSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-32-11-5-10-13(16(27)14(11)25)17(28)19(30)21(33-10)7-2-3-9(8(24)4-7)34-22-20(31)18(29)15(26)12(6-23)35-22/h2-5,12,15,18,20,22-27,29-31H,6H2,1H3/t12-,15-,18+,20-,22-/m1/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=CC=1C1=C(O)C(=O)C2C(O)=C(O)C(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0061
PubChem CID
100978777

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 400.17
Topological Polar Surface Area 221.81
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.09
Molar Refractivity 118.68

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Created at
-
Updated at
21st Dec 2021