BMRB

Biological Magnetic Resonance Data Bank


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

Estrone

Graphical representations:

estrone image

Molecular Formula: C18 H22 O2

Natural Isotopic Abundance Mass: 270.36608

Mono-Isotopic Molecular Masses:

  • C12N14: 270.1619799504
  • C13N14: 288.2223670308
  • C12N15: 270.1619799504
  • C13N15: 288.2223670308

InCHi String: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O

isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

PubChem Substance (SID):   85165329   12146108   47213246
PubChem Compound (CID):   5870
KEGG: Compound ID   D00067
CAS Registry IDs:   37242-41-4   53-16-7
PDB Chemical Component   J3Z
Miscellaneous Databases and IDs:   Sigma-Aldrich E9750_SIGMA   ChEBI CHEBI:17263   HSDB 3324   ChemIDplus 000053167   ChemSpider 5660   EINECS 200-164-5   CCRIS 285   NIAID 031083   EPA DSSTox 22367   BindingDB 17289   LipidMAPS LMST02010004   ZINC ZINC03815416   Structural Genomics Consortium to_000049   Beilstein Handbook Reference 3-08-00-01171   NCGC NCGC00179433-03   MMCD cq_00328   MDL MFCD00003620

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.