Structure Database (LMSD)
Common Name
6-Cl-anteiso 22:1 delta4
Systematic Name
6-chloro-20-methyl-4-docosenoic acid
Synonyms
LM ID
LMFA01090170
Formula
C23H43O2Cl
Exact Mass
Calculate m/z
386.295158
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
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)
KZNKVVGQYWTOKI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H43ClO2/c1-3-21(2)17-13-11-9-7-5-4-6-8-10-12-14-18-22(24)19-15-16-20-23(25)26/h15,19,21-22H,3-14,16-18,20H2,1-2H3,(H,25,26)
SMILES (Click to copy)
C(CCC=CC(Cl)CCCCCCCCCCCCCC(C)CC)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
Aromatic Rings
Rotatable Bonds
19
Van der Waals Molecular Volume
433.97
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
8.42
Molar Refractivity
115.64
Admin
Created at
26th Apr 2024
Updated at
26th Apr 2024