Structure Database (LMSD)

Common Name
Myricetin 3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112440
Formula
C21H20O13
Exact Mass
Calculate m/z
480.090395
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)
ZJYAVUPWMNHHEU-GFOOFYSOSA-N
InChi (Click to copy)
InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
75816
METABOLOMICS ID
FL5FAGGS0008
PubChem CID
5486615

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.87
Topological Polar Surface Area 232.81
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 1.78
Molar Refractivity 113.80

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Created at
-
Updated at
3rd Jan 2022