BMRB

Biological Magnetic Resonance Data Bank


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

5-pregnen-3-beta-ol-20-one

Graphical representations:

5-pregnen-3-beta-ol-20-one image

Molecular Formula: C21 H32 O2

Natural Isotopic Abundance Mass: 316.47758

Mono-Isotopic Molecular Masses:

  • C12N14: 316.2402302714
  • C13N14: 337.3106818652
  • C12N15: 316.2402302714
  • C13N15: 337.3106818652

InCHi String:

canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

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

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

PubChem Substance (SID):   85165262   5056   8143499
PubChem Compound (CID):   8955
KEGG: Compound ID   D00143
CAS Registry IDs:   145-13-1
PDB Chemical Component   PLO
Miscellaneous Databases and IDs:   Sigma-Aldrich P9129_SIGMA   ChEBI CHEBI:16581   LipidMAPS LMST02030088   ZINC ZINC03861150   PDSP Prestwick_859   MMCD cq_01250   MDL MFCD00003628

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.