Structure Database (LMSD)

Common Name
Quercetagetin 3'-methyl ether 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112898
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)
WKICMFGWSYLLKH-VWGICKAWSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-32-10-4-7(2-3-8(10)24)20-21(35-22-19(31)18(30)15(27)12(6-23)34-22)17(29)13-11(33-20)5-9(25)14(26)16(13)28/h2-5,12,15,18-19,22-28,30-31H,6H2,1H3/t12-,15-,18+,19-,22+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FECGL0009
PubChem CID
44259788

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
27th Oct 2021