Structure Database (LMSD)

Common Name
9,10,12,13-tetrachloro-octadecanoic acid
Systematic Name
9,10,12,13-tetrachloro-octadecanoic acid
Synonyms
  • 18:0(9Cl,10Cl,12Cl,13Cl)
LM ID
LMFA01090063
Formula
C18H32Cl4O2
Exact Mass
Calculate m/z
420.115642
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Anguilla anguilla (#7936)
Actinopteri (#186623)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
FRSRMUYUIAXUAX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H32Cl4O2/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17H,2-13H2,1H3,(H,23,24)
SMILES (Click to copy)
C(CCCCCCCC(Cl)C(Cl)CC(Cl)C(Cl)CCCCC)(=O)O

Other Databases

PubChem CID
168553

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 395.74
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.35
Molar Refractivity 109.33

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Updated at
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