Structure Database (LMSD)

Common Name
Baicalein 7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111084
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)
KIJPCEZNJSGANY-YCGQIUTKSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-9-16(23)19(26)20(27)21(28-9)30-14-8-13-15(18(25)17(14)24)11(22)7-12(29-13)10-5-3-2-4-6-10/h2-9,16,19-21,23-27H,1H3/t9-,16-,19+,20+,21-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FE9GS0004
PubChem CID
44258406

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 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.41
Molar Refractivity 106.90

Admin

Created at
-
Updated at
25th Nov 2021