BMRB

Biological Magnetic Resonance Data Bank


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

elaidic acid

Graphical representations:

elaidic 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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)O

isomeric SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-octadec-9-enoic acid

PUBCHEM iupac TRADITIONAL NAME
elaidic acid

PUBCHEM iupac CAS NAME
(E)-9-octadecenoic acid

PubChem Substance (SID):   111677782   7849940   10340451
PubChem Compound (CID):   637517
KEGG: Compound ID   C01712
CAS Registry IDs:   112-79-8   2027-47-6
PDB Chemical Component   ELA   9CL   ABN
Miscellaneous Databases and IDs:   Sigma-Aldrich E4637_SIGMA   ChEBI CHEBI:36021   MMDB 35610.4   LipidMAPS LMFA01030073   NMRShiftDB 10016910   NIST Chemistry WebBook 1040850725   NIST 3299509201   MMCD cq_01098   MDL MFCD00063954

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.