Structure Database (LMSD)

Systematic Name
5,7-Dihydroxyflavone 7-benzoate
Synonyms
LM ID
LMPK12110191
Formula
C22H14O5
Exact Mass
Calculate m/z
358.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
JVKHRSMNVBDUPH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H14O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-13,23H
SMILES (Click to copy)
C1(OC(=O)C2C=CC=CC=2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
178225
METABOLOMICS ID
FL3FA9NS0004
PubChem CID
5575368

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 308.39
Topological Polar Surface Area 76.74
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.28
Molar Refractivity 101.09

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Updated at
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