BMRB

Biological Magnetic Resonance Data Bank


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

Sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) Sulfate

Sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) Sulfate synonyms

Etiocholan-3alpha-ol-17-one sulfate sodium salt

Wikipedia:

Graphical representations:

sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate image

View large 3D structure

Molecular Formula: C19H29NaO5S

Natural Isotopic Abundance Mass: 392.48533

Mono-Isotopic Molecular Masses:

  • C12N14: 392.163339309001
  • C13N14: 411.227081231001
  • C12N15: 392.163339309001
  • C13N15: 411.227081231001

InChI String: InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   71308538
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   n/a

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