Structure Database (LMSD)

Common Name
Bayin
Systematic Name
8-β-D-Glucopyranosyl-4',7-dihydroxyflavone
Synonyms
LM ID
LMPK12110022
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)
IAEWGSIPWPKEFT-UVPIGPOJSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c22-8-15-17(26)18(27)19(28)21(30-15)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-7,15,17-19,21-24,26-28H,8H2/t15-,17-,18+,19-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL3F1ACS0001
PubChem CID
21721991

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
19th Oct 2021