Structure Database (LMSD)

Common Name
Baicalein 6-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111082
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
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)
WTYYPLMAODUDGW-QOUKUZOOSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2/t14-,16-,18+,19-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

Wikipedia
Baicalein_6-glucoside
METABOLOMICS ID
FL3FE9GS0002
PubChem CID
5321896

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 356.50
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.67
Molar Refractivity 108.80

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Created at
-
Updated at
24th Sep 2021