(3β,5β)-24-Hydroxy-24-Oxocholan-3-Yl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C30H48O9
IUPAC Name (2s,3s,4s,5r,6r)-6-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-3-carboxy-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 552.697 g·mol−1
Heat of Formation -1954.4 ± 16.7 kJ·mol−1
Dipole Moment 1.62 ± 1.08 D
Volume 675.73 Å 3
Surface Area 518.58 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy 0.39 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-4-hydroxy-1-methyl-4-oxo-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-4-hydroxy-1-methyl-4-oxobutyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-4-hydroxy-4-keto-1-methyl-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(2r)-5-hydroxy-5-oxo-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(2r)-5-hydroxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, (3alpha,5beta)-23-carboxy-24-norcholan-3-yl, (sp-4-2)-
  • lithocholate 3-o-beta-d-glucuronide
  • lithocholate 3-o-glucuronide
  • lithocholic acid glucuronide
CAS Number(s)
  • 75239-91-7
InChIKey GIQXKAXWRLHLDD-VOJQCDQYSA-N
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