Structure Database (LMSD)
Common Name
7-Chloroemodin
Systematic Name
Synonyms
LM ID
LMPK13040004
Formula
C15H9O5Cl
Exact Mass
Calculate m/z
304.013853
Status
Active
3D model of 7-Chloroemodin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Nephroma laevigatum
(#203386)
Lecanoromycetes
(#147547)
Anthraquinones and Phenanthroperylenequinones from Nephroma laevigatum,
J Nat Prod, 1995
J Nat Prod, 1995
DOI:
10.1021/np50118a006
String Representations
InChiKey (Click to copy)
AVSZOSVPTLSHOV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3
SMILES (Click to copy)
C12C=C(C(Cl)=C(O)C=1C(=O)C1=C(C=C(C=C1O)C)C2=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
3
Aromatic Rings
2
Rotatable Bonds
0
Van der Waals Molecular Volume
247.22
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
2.54
Molar Refractivity
74.49
Admin
Created at
-
Updated at
12th Dec 2023