BMRB

Biological Magnetic Resonance Data Bank


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

Cholesteryl Stearate

Cholesteryl Stearate bmse000849 - Data

Cholesteryl_stearate synonyms

5-Cholesten-3beta-yl octadecanoate; CE(18:0); 5-Cholesten-3.beta.-ol stearate

Wikipedia:

Graphical representations:

cholesteryl_stearate

View large 3D structure

Molecular Formula: C45H80O2

Natural Isotopic Abundance Mass: 653.1155

Mono-Isotopic Molecular Masses:

  • C12N14: 652.6158318122
  • C13N14: 697.7667995132
  • C12N15: 652.6158318122
  • C13N15: 697.7667995132

InChI string: InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

PubChem Compound (CID): 118246
CAS Registry number: 35602-69-8
MMCD: cq_10850
Beilstein Registry Number: 2068492
MDL number: MFCD00003639
Sigma-Aldrich: C79409_ALDRICH
LipidMAPS: LMST01020007
ChemSpider: 105677
KEGG Compound ID: C79409_ALDRICH
NIST Chemistry WebBook: 1492267165

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)