BMRB

Biological Magnetic Resonance Data Bank


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

Deoxycholic Acid

Graphical representations:

deoxycholic 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(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

isomeric SMILES: C[C@H](CCC(=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 OPENEYE NAME: PUBCHEM iupac CAS NAME
(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]pentanoic acid

PUBCHEM iupac TRADITIONAL NAME
(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]valeric acid

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

PubChem Substance (SID):   126596873   24893692   7887027
PubChem Compound (CID):   222528
KEGG: Compound ID   C04483
CAS Registry IDs:   83-44-3   115349-14-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 83-44-3   MMCD cq_02596   Beilstein Registry Number 3219882   MDL number MFCD00003673   Sigma-Aldrich D2510_SIGMA   EPA DSSTox 53323   ChEBI CHEBI:28834   ChemBank NCI60_041946   ChemIDplus 115349149   SMID DHO

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.