Structure Database (LMSD)
Common Name
6-Cl-anteiso 22:1 delta4
Systematic Name
6-chloro-19-methyl-4-heneicosenoic acid
Synonyms
LM ID
LMFA01090169
Formula
C22H41O2Cl
Exact Mass
Calculate m/z
372.279508
Status
Active
3D model of 6-Cl-anteiso 22:1 delta4
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)
MNHJXTIOECOELI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H41ClO2/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)18-14-15-19-22(24)25/h14,18,20-21H,3-13,15-17,19H2,1-2H3,(H,24,25)
SMILES (Click to copy)
C(CCC=CC(Cl)CCCCCCCCCCCCC(C)CC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Penares
(#2630499)
Demospongiae
(#6042)
9-Chloro-5,9-dienoic and Other Fatty Acids from Marine Sponge Penares sp.,
Russ J Bioorg Chem, 2024
Russ J Bioorg Chem, 2024
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
Aromatic Rings
Rotatable Bonds
18
Van der Waals Molecular Volume
416.67
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
8.03
Molar Refractivity
111.02
Admin
Created at
26th Apr 2024
Updated at
26th Apr 2024