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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5-alpha-cholestan-3-beta-ol

Graphical representations:

5-alpha-cholestan-3-beta-ol image

Molecular Formula: C27 H48 O

Natural Isotopic Abundance Mass: 388.66942

Mono-Isotopic Molecular Masses:

  • C12N14: 388.3705161629
  • C13N14: 415.4610967835
  • C12N15: 388.3705161629
  • C13N15: 415.4610967835

InCHi String: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

isomeric SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem Substance (SID):   85165322   728664   24893999
PubChem Compound (CID):   6665
KEGG: Compound ID   n/a
CAS Registry IDs:   80-97-7   29466-38-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich D6128_SIGMA   ChemIDplus 029466384   ChemSpider 6413   LipidMAPS LMST01010077   ZINC ZINC04262223   MMCD cq_10733   MDL MFCD00066413

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.