Structure Database (LMSD)

Common Name
Baicalin
Systematic Name
Synonyms
  • Baicalein 7-glucuronide
LM ID
LMPK12111081
Formula
C21H18O11
Exact Mass
Calculate m/z
446.084915
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)
IKIIZLYTISPENI-ZFORQUDYSA-N
InChi (Click to copy)
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

Wikipedia
Baicalin
KEGG ID
C10025
CHEBI ID
2981
METABOLOMICS ID
FL3FE9GS0001
PubChem CID
64982
PDB ID
0XE
GuidePharm ID
13076

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 362.65
Topological Polar Surface Area 189.19
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.47
Molar Refractivity 108.86

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Created at
-
Updated at
5th Jun 2021