Structure Database (LMSD)
Common Name
2-chlorounguinol
Systematic Name
Synonyms
LM ID
LMPK13080018
Formula
C19H17O5Cl
Exact Mass
Calculate m/z
360.076453
Status
Active
3D model of 2-chlorounguinol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KZPINWADEGOBQG-VMPITWQZSA-N
InChi (Click to copy)
InChI=1S/C19H17ClO5/c1-5-8(2)11-6-12(21)9(3)17-18(11)24-14-7-13(22)16(20)10(4)15(14)19(23)25-17/h5-7,21-22H,1-4H3/b8-5+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=CC2OC3=C(/C(/C)=C/C)C=C(O)C(C)=C3OC(=O)C1=2
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Aspergillus unguis
(#40381)
Eurotiomycetes
(#147545)
Studies on Fungal Products. XVIII. : Isolation and Structures of a New Fungal Depsidone Related to Nidulin and a New Phthalide from Emericella unguis,
Chem Pharm Bull (Tokyo), 1988
Chem Pharm Bull (Tokyo), 1988
DOI:
10.1248/cpb.36.1970
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
2
Rotatable Bonds
1
Van der Waals Molecular Volume
316.42
Topological Polar Surface Area
80.13
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
5.12
Molar Refractivity
95.06
Admin
Created at
5th Feb 2022
Updated at
5th Feb 2022