Structure Database (LMSD)

Common Name
Quercetagetin 7-methyl ether 6-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112964
Formula
C22H22O13
Exact Mass
Calculate m/z
494.106045
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)
BEFLEGLDYKEXPG-XPPBISAYSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-32-11-5-10-13(15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7)16(28)21(11)35-22-19(31)17(29)14(26)12(6-23)34-22/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0060
PubChem CID
122213617

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
19th Nov 2021