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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Sodium Glycochenodeoxycholate

Sodium Glycochenodeoxycholate synonyms

Sodium glycochenodeoxycholate

Wikipedia:

Graphical representations:

Sodium glycochenodeoxycholate image

View large 3D structure

Molecular Formula: C26H42NNaO5

Natural Isotopic Abundance Mass: 471.60515

Mono-Isotopic Molecular Masses:

  • C12N14: 471.296067730001
  • C13N14: 497.383293518001
  • C12N15: 472.293102623001
  • C13N15: 498.380328411001

InChI String: InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20-,21-,24+,25-,26-;/m1./s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   23696298
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   MMCD cq_17507

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