Structure Database (LMSD)

O OH Cl O
Common Name
4'-Chloro-2-hydroxyaurone
Systematic Name
Synonyms
LM ID
LMPK12130068
Formula
C15H11O3Cl
Exact Mass
Calculate m/z
274.039673
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
SGHMQSOFJHQKCW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-15(18)14(17)12-3-1-2-4-13(12)19-15/h1-8,18H,9H2
SMILES (Click to copy)
C1C=C2OC(O)(CC3C=CC(Cl)=CC=3)C(=O)C2=CC=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1B99NSH001
PubChem CID
10778748

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 232.28
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.13
Molar Refractivity 72.02

Admin

Created at
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Updated at
11th Dec 2023