Structure Database (LMSD)

Cl Cl OH O Cl HO O O
Common Name
Nornidulin
Systematic Name
Synonyms
  • Ustin
LM ID
LMPK13080016
Formula
C19H15O5Cl3
Exact Mass
Calculate m/z
427.998509
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Depsides and depsidones [PK1308]

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

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

Other Databases

PubChem CID
45934434

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