Structure Database (LMSD)

Common Name
Myricetin 7,4'-dimethyl ether 3-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112665
Formula
C23H24O13
Exact Mass
Calculate m/z
508.121695
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)
CENQXEBCZXPWTK-LQKLUCGASA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-9-5-10(25)15-13(6-9)34-20(8-3-11(26)21(33-2)12(27)4-8)22(17(15)29)36-23-19(31)18(30)16(28)14(7-24)35-23/h3-6,14,16,18-19,23-28,30-31H,7H2,1-2H3/t14-,16+,18+,19-,23+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(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=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCJGA0001
PubChem CID
44259637

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 417.47
Topological Polar Surface Area 210.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.39
Molar Refractivity 123.57

Admin

Created at
-
Updated at
27th Oct 2021