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
Curated
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
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)
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
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
0
Aromatic Rings
0
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