Structure Database (LMSD)

Common Name
Myricetin 4'-methyl ether 3-O-beta-D-galactopyranoside
Systematic Name
Synonyms
LM ID
LMPK12112500
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)
SCHVWZLYQPLPJV-AOFQKEABSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-32-20-10(26)2-7(3-11(20)27)19-21(16(29)14-9(25)4-8(24)5-12(14)33-19)35-22-18(31)17(30)15(28)13(6-23)34-22/h2-5,13,15,17-18,22-28,30-31H,6H2,1H3/t13-,15+,17+,18-,22+/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C=C2OC(C3C=C(O)C(OC)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=12

Other Databases

METABOLOMICS ID
FL5FAJGA0002
PubChem CID
101036024

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
13th Dec 2021