BMRB

Biological Magnetic Resonance Data Bank


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

glycocholic acid

Graphical representations:

glycocholic acid image

Molecular Formula: C26 H43 N O6

Natural Isotopic Abundance Mass: 465.62272

Mono-Isotopic Molecular Masses:

  • C12N14: 465.3090381181
  • C13N14: 491.3962639009
  • C12N15: 466.3060730113
  • C13N15: 492.3932987941

InCHi String: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

canonical SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)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]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

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

PUBCHEM iupac SYSTEMATIC NAME
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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):   111677790   4266392   8145498
PubChem Compound (CID):   10140
KEGG: Compound ID   n/a
CAS Registry IDs:   475-31-0
PDB Chemical Component   GCH
Miscellaneous Databases and IDs:   ChEBI CHEBI:17687   LipidMAPS LMST05030001   MLSMR MLS002153857   MMCD cq_01228   MDL MFCD00065902

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.