Structure Database (LMSD)
Common Name
6-Cl-iso 22:1 delta4
Systematic Name
6-chloro-20-methyl-4-heneicosenoic acid
Synonyms
LM ID
LMFA01090168
Formula
C22H41O2Cl
Exact Mass
Calculate m/z
372.279508
Status
Active
3D model of 6-Cl-iso 22:1 delta4
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
String Representations
InChiKey (Click to copy)
FFZCOHMEGKRJMY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H41ClO2/c1-20(2)16-12-10-8-6-4-3-5-7-9-11-13-17-21(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)CCCCCCCCCCCCCC(C)C)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
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