Structure Database (LMSD)

Common Name
Dihydrobaicalein 7-O-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12140605
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
UVNUGBQJLDGZKE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/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/h1-5,7,10,16-19,21,23-27H,6H2,(H,28,29)
SMILES (Click to copy)
C1(OC2OC(C(O)=O)C(O)C(O)C2O)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1O

Other Databases

HMDB ID
HMDB0134900
METABOLOMICS ID
FL2FE9GS0001
PubChem CID
14135324

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 376.19
Topological Polar Surface Area 187.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 1.51
Molar Refractivity 106.04

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Updated at
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