Structure Database (LMSD)
Common Name
Nidulin
Systematic Name
Synonyms
- Methylustin
LM ID
LMPK13080015
Formula
C20H17O5Cl3
Exact Mass
Calculate m/z
442.014159
Status
Active
3D model of Nidulin
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)
FSINAZMQWFDQSD-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C20H17Cl3O5/c1-6-7(2)10-13(22)16(26-5)9(4)17-19(10)27-18-11(20(25)28-17)8(3)12(21)15(24)14(18)23/h6,24H,1-5H3/b7-6+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=C(Cl)C2OC3=C(/C(/C)=C/C)C(Cl)=C(OC)C(C)=C3OC(=O)C1=2
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Aspergillus unguis
(#40381)
Eurotiomycetes
(#147545)
The Structure and Biosynthesis of Nidulin,
J Org Chem, 1963
J Org Chem, 1963
DOI:
10.1021/jo01045a061
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
3
Aromatic Rings
2
Rotatable Bonds
2
Van der Waals Molecular Volume
364.14
Topological Polar Surface Area
69.13
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
6.73
Molar Refractivity
109.96
Admin
Created at
5th Feb 2022
Updated at
5th Feb 2022