Structure Database (LMSD)

Common Name
Myricetin 3-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112435
Formula
C20H18O12
Exact Mass
Calculate m/z
450.07983
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
SBEOEJNITMVWLK-CFSKSFDZSA-N
InChi (Click to copy)
InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
69458
METABOLOMICS ID
FL5FAGGS0003
PubChem CID
23900088

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 356.78
Topological Polar Surface Area 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.14
Molar Refractivity 107.28

Admin

Created at
-
Updated at
26th Sep 2021