Structure Database (LMSD)

Common Name
Chrysin 8-C-beta-D-glucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12110141
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
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)
PFJBHVURUOQVHW-YWFAZRBLSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c22-8-14-17(26)18(27)19(28)21(30-14)16-11(24)6-10(23)15-12(25)7-13(29-20(15)16)9-4-2-1-3-5-9/h1-7,14,17-19,21-24,26-28H,8H2/t14-,17-,18+,19-,21?/m1/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=CC(=O)C2C(O)=CC(O)=C(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=2O1

Other Databases

METABOLOMICS ID
FL3FA9CS0004
PubChem CID
131676083

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 162.89
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.72
Molar Refractivity 106.62

Admin

Created at
-
Updated at
20th Sep 2021