Structure Database (LMSD)

O O O Cl HO O OH O
Common Name
Chlorflavonin
Systematic Name
3'-chloro-2',5-dihydroxy-3,7,8-trimethoxyflavone
Synonyms
LM ID
LMPK12113075
Formula
C18H15O7Cl
Exact Mass
Calculate m/z
378.050633
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)
JLSQXYITDXJTKL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(O)=C(Cl)C=CC=3)=C(OC)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus candidus (#41067)
Eurotiomycetes (#147545)
Structure of chlorflavonin.,
J Chem Soc Perkin 1, 1969
Pubmed ID: 5391291

Other Databases

KEGG ID
C10027
CHEBI ID
3613
METABOLOMICS ID
FL5FF8NSH001
PubChem CID
5281606

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 305.80
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.45
Molar Refractivity 96.02

Admin

Created at
-
Updated at
12th Dec 2023