BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Retinyl palmitate

Graphical representations:

Retinyl palmitate image

Molecular Formula: C36 H60 O2

Natural Isotopic Abundance Mass: 524.8604

Mono-Isotopic Molecular Masses:

  • C12N14: 524.4593311702
  • C13N14: 560.580105331
  • C12N15: 524.4593311702
  • C13N15: 560.580105331

InCHi String: InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+

canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C

isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate

PUBCHEM iupac TRADITIONAL NAME
palmitic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester

PUBCHEM iupac CAS NAME
hexadecanoic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester

PubChem Substance (SID):   85165283   841071   7847232
PubChem Compound (CID):   5280531
KEGG: Compound ID   D00164
CAS Registry IDs:   79-81-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich R3375_SIGMA   ChEBI CHEBI:17616   EPA DSSTox 30675   LipidMAPS LMPR01090013   ChemSpider 4444162   BIND 133   NIST Chemistry WebBook 1208603685   MMCD cq_01587   MDL MFCD00019414

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.