Structure Database (LMSD)

Common Name
12,13S-EOT
Systematic Name
12,13S-epoxy-9Z,11,15Z-octadecatrienoic acid
Synonyms
  • (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate
  • (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid
  • 12,13(S)-EOT
  • 12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid
LM ID
LMFA02000053
Status
Active
Exact Mass
Calculate m/z
292.203845
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)
YZBZORUZOSCZRN-DSRRMRMISA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m0/s1
SMILES (Click to copy)
C1(/O[C@H]/1C/C=C\CC)=C\C=C/CCCCCCCC(O)=O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 323.41
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.28
Molar Refractivity 86.61

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Created at
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Updated at
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