Structure Database (LMSD)
Common Name
2,7-dichlorounguinol
Systematic Name
Synonyms
LM ID
LMPK13080019
Formula
C19H16O5Cl2
Exact Mass
Calculate m/z
394.037481
Status
Active
3D model of 2,7-dichlorounguinol
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)
FCMYLROGVKJIDN-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C19H16Cl2O5/c1-5-7(2)12-15(21)16(23)9(4)17-18(12)25-11-6-10(22)14(20)8(3)13(11)19(24)26-17/h5-6,22-23H,1-4H3/b7-5+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=CC2OC3=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 unguis
(#40381)
Eurotiomycetes
(#147545)
7-Chlorofolipastatin, an inhibitor of sterol O-acyltransferase, produced by marine-derived Aspergillus ungui NKH-007.,
J Antibiot (Tokyo), 2016
J Antibiot (Tokyo), 2016
Pubmed ID:
26980608
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
3
Aromatic Rings
2
Rotatable Bonds
1
Van der Waals Molecular Volume
331.63
Topological Polar Surface Area
80.13
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
5.77
Molar Refractivity
100.07
Admin
Created at
6th Feb 2022
Updated at
6th Feb 2022