Structure Database (LMSD)

Common Name
13S-HpOTrE
Systematic Name
13S-hydroperoxy-9Z,11E,14Z-octadecatrienoic acid
Synonyms
  • (9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid
LM ID
LMFA02000114
Status
Active
Exact Mass
Calculate m/z
310.21441
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)
UKAYSZOBJMGOTG-NVZNDERGSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1
SMILES (Click to copy)
OC(=O)CCCCCCC/C=C\C=C\[C@@H](OO)/C=C\CCC

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 344.56
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.59
Molar Refractivity 90.16

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Updated at
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