Structure Database (LMSD)

O OH Cl HO OH O
Common Name
7-Chloroemodin
Systematic Name
Synonyms
LM ID
LMPK13040004
Formula
C15H9O5Cl
Exact Mass
Calculate m/z
304.013853
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nephroma laevigatum (#203386)
Lecanoromycetes (#147547)
Anthraquinones and Phenanthroperylenequinones from Nephroma laevigatum,
J Nat Prod, 1995

Other Databases

KEGG ID
C10311
CHEBI ID
2256
PubChem CID
442729

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