Structure Database (LMSD)

Systematic Name
4'-Chloroaurone
Synonyms
LM ID
LMPK12130023
Formula
C15H9O2Cl
Exact Mass
Calculate m/z
256.029108
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Zonaria (in: brown algae) (#2676589)
Phaeophyceae (#2870)
Two new aurones from marine brown alga Spatoglossum variabile.,
Chem Pharm Bull (Tokyo), 2001
Pubmed ID: 11201212

String Representations

InChiKey (Click to copy)
JIWJNEVCSMZRGO-ZROIWOOFSA-N
InChi (Click to copy)
InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9H/b14-9-
SMILES (Click to copy)
C1C=C2O/C(=C\C3C=CC(Cl)=CC=3)/C(=O)C2=CC=1

Other Databases

METABOLOMICS ID
FL1A99NSH001
PubChem CID
5467625

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 220.85
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.96
Molar Refractivity 70.83

Admin

Created at
-
Updated at
11th Dec 2023