BMRB

Biological Magnetic Resonance Data Bank


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

Beta-Estradiol

Graphical representations:

beta-Estradiol image

Molecular Formula: C18 H24 O2

Natural Isotopic Abundance Mass: 272.38196

Mono-Isotopic Molecular Masses:

  • C12N14: 272.1776300146
  • C13N14: 290.238017095
  • C12N15: 272.1776300146
  • C13N15: 290.238017095

InCHi String: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)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,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

PubChem Substance (SID):   111677781   7847173   57288708
PubChem Compound (CID):   5757
KEGG: Compound ID   D00105
CAS Registry IDs:   50-28-2
PDB Chemical Component   EST
Miscellaneous Databases and IDs:   Sigma-Aldrich E8875_SIGMA   ChEBI CHEBI:16469   EPA DSSTox 57773   LipidMAPS LMST02010001   BioCyc CPD-352   MMCD cq_00648   MDL MFCD00003693

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.