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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13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol synonyms

Estriol

Wikipedia:

Graphical representations:

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol image

View large 3D structure

Molecular Formula: C18H24O3

Natural Isotopic Abundance Mass: 288.38136

Mono-Isotopic Molecular Masses:

  • C12N14: 288.172544628001
  • C13N14: 306.232931712001
  • C12N15: 288.172544628001
  • C13N15: 306.232931712001

InChI String: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   5756
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   ESL
Miscellaneous Databases and IDs:   MMCD cq_02883

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773