BMRB

Biological Magnetic Resonance Data Bank


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

Glycodesoxycholic Acid

Graphical representations:

glycodesoxycholic acid image

Molecular Formula: C26 H43 N O5

Natural Isotopic Abundance Mass: 449.62332

Mono-Isotopic Molecular Masses:

  • C12N14: 449.314123496
  • C13N14: 475.4013492788
  • C12N15: 450.3111583892
  • C13N15: 476.398384172

InCHi String:

canonical SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

isomeric SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

PUBCHEM iupac CAS NAME
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid

PubChem Substance (SID):   111677783   72390615   17425128
PubChem Compound (CID):   3035026_3
KEGG: Compound ID   n/a
CAS Registry IDs:   360-65-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   MMCD cq_10721   ChEBI CHEBI:27471   ZINC ZINC08837267   MDL MFCD0050922

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.