Structure Database (LMSD)
Common Name
Nornidulin
Systematic Name
Synonyms
- Ustin
LM ID
LMPK13080016
Formula
C19H15O5Cl3
Exact Mass
Calculate m/z
427.998509
Status
Curated
3D model of Nornidulin
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
Aspergillus nidulans
(#162425)
Eurotiomycetes
(#147545)
The chemistry of fungi. Part XXII. Nidulin and nornidulin (“ustin”): chlorine-containing metabolic products of Aspergillus nidulans,
J Chem Soc, 1954
J Chem Soc, 1954
DOI:
10.1039/JR9540001432
String Representations
InChiKey (Click to copy)
XEQDVQKKHOQZEP-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C19H15Cl3O5/c1-5-6(2)9-12(21)14(23)8(4)16-18(9)26-17-10(19(25)27-16)7(3)11(20)15(24)13(17)22/h5,23-24H,1-4H3/b6-5+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=C(Cl)C2OC3=C(/C(/C)=C/C)C(Cl)=C(O)C(C)=C3OC(=O)C1=2
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
3
Aromatic Rings
2
Rotatable Bonds
1
Van der Waals Molecular Volume
346.84
Topological Polar Surface Area
80.13
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
6.42
Molar Refractivity
105.08
Admin
Created at
5th Feb 2022
Updated at
5th Feb 2022