N-[(3α,5Beta)-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Glycine

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Properties Simple | Detailed

Formula C26H43NO7S
IUPAC Name 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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
Molecular Mass 513.687 g·mol−1
Heat of Formation -1579.5 ± 16.7 kJ·mol−1
Dipole Moment 7.09 ± 1.08 D
Volume 621.64 Å 3
Surface Area 497.64 Å 2
HOMO Energy -10.04 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • 15324-64-8 (acid)
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfoxy-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
  • 64936-82-9 (disodium salt)
  • glycine, n-((3.alpha., 5.beta.)-24-oxo-3-(sulfooxy)cholan-24-yl)-
  • glycine, n-((3alpha,5beta)-24-oxo-3-(sulfooxy)cholan-24-yl)-
  • glycolithocholic acid 3-sulfate
  • glycolithocholic acid sulfate
  • sulfoglycolithocholic acid
  • sulfolithoglycocholine
CAS Number(s)
  • 118208-81-4
InChIKey FHXBAFXQVZOILS-OETIFKLTSA-N
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