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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Cholesteryl Palmitate

Graphical representations:

cholesteryl palmitate image

Molecular Formula: C43 H76 O2

Natural Isotopic Abundance Mass: 625.06234

Mono-Isotopic Molecular Masses:

  • C12N14: 624.5845316838
  • C13N14: 667.7287897092
  • C12N15: 624.5845316838
  • C13N15: 667.7287897092

InCHi String: InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

isomeric SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

PUBCHEM iupac TRADITIONAL NAME
palmitic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

PUBCHEM iupac OPENEYE NAME
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

PUBCHEM iupac CAS NAME
hexadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

PubChem Substance (SID):   85165325   24702201   26744221
PubChem Compound (CID):   246520
KEGG: Compound ID   C11251
CAS Registry IDs:   601-34-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C6072_SIGMA   ChEBI CHEBI:3663   ChemSpider 215725   DTP/NCI 59692   LipidMAPS LMST01020005   MMCD cq_07899   MDL MFCD00003638

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.