Structure Database (LMSD)
Common Name
9-chloro-24-methyl-hexacosa-5Z,9Z-dienoic acid
Systematic Name
9-chloro-24-methyl-hexacosa-5Z,9Z-dienoic acid
Synonyms
LM ID
LMFA01090166
Formula
C27H49O2Cl
Exact Mass
Calculate m/z
440.342108
Status
Active
3D model of 9-chloro-24-methyl-hexacosa-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)
HHRSTVVFGLMZHB-IFHAIQBISA-N
InChi (Click to copy)
InChI=1S/C27H49ClO2/c1-3-25(2)21-17-13-10-8-6-4-5-7-9-11-14-18-22-26(28)23-19-15-12-16-20-24-27(29)30/h12,15,22,25H,3-11,13-14,16-21,23-24H2,1-2H3,(H,29,30)/b15-12-,26-22-
SMILES (Click to copy)
C(CCC/C=C\CC/C(/Cl)=C/CCCCCCCCCCCCCC(C)CC)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
Aromatic Rings
Rotatable Bonds
22
Van der Waals Molecular Volume
500.53
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
9.82
Molar Refractivity
133.27
Admin
Created at
11th Apr 2024
Updated at
11th Apr 2024