Structure Database (LMSD)
Common Name
9-chloro-24-methyl-pentacosa-5Z,9Z-dienoic acid
Systematic Name
9-chloro-24-methyl-pentacosa-5Z,9Z-dienoic acid
Synonyms
LM ID
LMFA01090164
Formula
C26H47O2Cl
Exact Mass
Calculate m/z
426.326458
Status
Curated
3D model of 9-chloro-24-methyl-pentacosa-5Z,9Z-dienoic acid
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)
YDKMOSJZGJOCGA-UMMJFUDPSA-N
InChi (Click to copy)
InChI=1S/C26H47ClO2/c1-24(2)20-16-12-9-7-5-3-4-6-8-10-13-17-21-25(27)22-18-14-11-15-19-23-26(28)29/h11,14,21,24H,3-10,12-13,15-20,22-23H2,1-2H3,(H,28,29)/b14-11-,25-21-
SMILES (Click to copy)
C(CCC/C=C\CC/C(/Cl)=C/CCCCCCCCCCCCCC(C)C)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
Aromatic Rings
Rotatable Bonds
21
Van der Waals Molecular Volume
483.23
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
9.43
Molar Refractivity
128.66
Admin
Created at
11th Apr 2024
Updated at
11th Apr 2024