Structure Database (LMSD)

Common Name
14S-HpOME(12E)
Systematic Name
14S-hydroperoxy-12E-octadecenoic acid
Synonyms
  • 14S-HpOME
LM ID
LMFA02000073
Status
Active
Exact Mass
Calculate m/z
314.24571
Formula
Abbrev


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)
HOZXXUCYTNFXGO-VMEIHUARSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-14-17(22-21)15-12-10-8-6-4-5-7-9-11-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCCCCC/C=C/[C@@H](OO)CCCC)(=O)O

References

Reference
Stereoselective oxidation of regioisomeric octadecenoic acids by fatty acid dioxygenases
Ernst H. Oliw, Anneli Wennman, Inga Hoffmann, Ulrike Garscha, Mats Hamberg, and Fredrik Jerneren
J. Lipid Res. 2011 52:(11) 1995-2004

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 349.84
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.03
Molar Refractivity 90.35

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Updated at
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