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


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Admin

Created at
-
Updated at
-