Structure Database (LMSD)

Common Name
Petroselinic acid
Systematic Name
6Z-octadecenoic acid
Synonyms
  • 6-octadecylenic acid
  • Petroselic acid
  • 5-heptadecylene-1-carboxylic acid
  • delta-5-octadecylenic acid
  • cis-6-octadecenoic acid
  • C18:1n-12
LM ID
LMFA01030066
Status
Active
Exact Mass
Calculate m/z
282.25588
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)
CNVZJPUDSLNTQU-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
SMILES (Click to copy)
C(=C/CCCCCCCCCCC)/CCCCC(=O)O

References

Other Databases

KEGG ID
CHEBI ID
LIPIDBANK ID
PubChem CID
PlantFA ID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 332.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.11
Molar Refractivity 87.09

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Created at
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Updated at
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