Structure Database (LMSD)

Common Name
11-chloro-12-hydroxy-octadecanoic acid
Systematic Name
11-chloro-12-hydroxy-octadecanoic acid
Synonyms
  • 18:0(11Cl,12OH)
LM ID
LMFA01090058
Status
Active
Exact Mass
Calculate m/z
334.227473
Formula
C18H35ClO3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Hydroxy fatty acids [FA0105]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
ORELREQLYAGMOB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H35ClO3/c1-2-3-4-11-14-17(20)16(19)13-10-8-6-5-7-9-12-15-18(21)22/h16-17,20H,2-15H2,1H3,(H,21,22)
SMILES (Click to copy)
C(CCCCCCCCCC(Cl)C(O)CCCCCC)(=O)O

References

Reference
Natural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aurelia aurita (#6145)
Scyphozoa (#6142)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

PubChem CID
56614806

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 358.90
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.09
Molar Refractivity 94.62

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Updated at
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