BMRB

Biological Magnetic Resonance Data Bank


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

Hyodeoxycholic Acid

Graphical representations:

hyodeoxycholic acid image

Molecular Formula: C24 H40 O4

Natural Isotopic Abundance Mass: 392.572

Mono-Isotopic Molecular Masses:

  • C12N14: 392.2926597724
  • C13N14: 416.3731758796
  • C12N15: 392.2926597724
  • C13N15: 416.3731758796

InCHi String:

canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C

isomeric SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4[C@@]3(CCC(C4)O)C)O)C

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-[(10R)-3,6-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]pentanoic acid

PUBCHEM iupac TRADITIONAL NAME
4-[(10R)-3,6-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]valeric acid

PubChem Substance (SID):   111677839   40722612   24895601
PubChem Compound (CID):   16219478
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich H3878_SIGMA   ChemSpider 17346802   MMCD cq_10767   MDL MFCD00003681

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.