Structure Database (LMSD)
Common Name
9-chloro-25-methyl-heptacosa-5Z,9Z-dienoic acid
Systematic Name
9-chloro-25-methyl-heptacosa-5Z,9Z-dienoic acid
Synonyms
LM ID
LMFA01090167
Formula
C28H51O2Cl
Exact Mass
Calculate m/z
454.357758
Status
Active
3D model of 9-chloro-25-methyl-heptacosa-5Z,9Z-dienoic acid
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)
KWQRFKPRZDPKAA-ZCEBPDSFSA-N
InChi (Click to copy)
InChI=1S/C28H51ClO2/c1-3-26(2)22-18-14-11-9-7-5-4-6-8-10-12-15-19-23-27(29)24-20-16-13-17-21-25-28(30)31/h13,16,23,26H,3-12,14-15,17-22,24-25H2,1-2H3,(H,30,31)/b16-13-,27-23-
SMILES (Click to copy)
C(CCC/C=C\CC/C(/Cl)=C/CCCCCCCCCCCCCCC(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
31
Rings
Aromatic Rings
Rotatable Bonds
23
Van der Waals Molecular Volume
517.83
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
10.21
Molar Refractivity
137.89
Admin
Created at
11th Apr 2024
Updated at
11th Apr 2024