Structure Database (LMSD)

Common Name
8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid
Systematic Name
8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid
Synonyms
  • 20:4(5Z,9Z,14Z,17Z)(8OH,11Cl,12OH)
LM ID
LMFA01090066
Formula
C20H31O4Cl
Exact Mass
Calculate m/z
370.191088
Status
Curated
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Semibalanus balanoides (#94630)
Thecostraca (#116172)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
HJEQDKXCQTVINQ-SVPNRNRPSA-N
InChi (Click to copy)
InChI=1S/C20H31ClO4/c1-2-3-4-5-6-10-13-19(23)18(21)16-15-17(22)12-9-7-8-11-14-20(24)25/h3-4,6-7,9-10,15-19,22-23H,2,5,8,11-14H2,1H3,(H,24,25)/b4-3-,9-7-,10-6-,16-15-
SMILES (Click to copy)
C(CCC/C=C\CC(O)/C=C\C(Cl)C(O)C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
187860
PubChem CID
56935813

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 391.73
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.23
Molar Refractivity 105.38

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Created at
-
Updated at
21st Apr 2021