BMRB

Biological Magnetic Resonance Data Bank


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

(+)-4-cholesten-3-one

Graphical representations:

(+)-4-cholesten-3-one image

Molecular Formula: C27 H44 O

Natural Isotopic Abundance Mass: 384.63766

Mono-Isotopic Molecular Masses:

  • C12N14: 384.3392160345
  • C13N14: 411.4297966551
  • C12N15: 384.3392160345
  • C13N15: 411.4297966551

InCHi String:

canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

isomeric SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

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

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

PubChem Substance (SID):   85165300   8144985   668230
PubChem Compound (CID):   91477
KEGG: Compound ID   C00599
CAS Registry IDs:   80868-58-2   601-57-0
PDB Chemical Component   K2B
Miscellaneous Databases and IDs:   Sigma-Aldrich 26720_FLUKA   ChEBI CHEBI:16175   ZINC ZINC03861362   ChemIDplus 000601570   ChemSpider 82602   EINECS 210-005-1   MMCD cq_00424   MDL MFCD00003663

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.