Structure Database (LMSD)

Common Name
Baicalein 6-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12111083
Formula
C21H18O11
Exact Mass
Calculate m/z
446.084915
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)
OJLSRRUAFRVUSN-BHWDSYMASA-N
InChi (Click to copy)
InChI=1S/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-12-7-10(23)18(14(24)13(9)12)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/t15-,16-,17+,19-,21+/m0/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](C(=O)O)O1

Other Databases

METABOLOMICS ID
FL3FE9GS0003
PubChem CID
5321472

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
22nd Nov 2021