BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Petroselinic acid

Graphical representations:

Petroselinic acid image

Molecular Formula: C18 H34 O2

Natural Isotopic Abundance Mass: 282.46136

Mono-Isotopic Molecular Masses:

  • C12N14: 282.2558803356
  • C13N14: 300.316267416
  • C12N15: 282.2558803356
  • C13N15: 300.316267416

InCHi String: 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-

canonical SMILES: CCCCCCCCCCCC=CCCCCC(=O)O

isomeric SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(Z)-octadec-6-enoic acid

PUBCHEM iupac TRADITIONAL NAME
petroselinic acid

PUBCHEM iupac CAS NAME
(Z)-6-octadecenoic acid

PubChem Substance (SID):   126596892   24898972   7849934
PubChem Compound (CID):   5281125
KEGG: Compound ID   C08363
CAS Registry IDs:   593-39-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 593-39-5   MMCD cq_05053   MDL number MFCD00046561   Sigma-Aldrich P8750_SIGMA   ChEBI CHEBI:28194   LipidMAPS LMFA01030066   NIST Chemistry WebBook 3457095772

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.