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Substance Name: Glycoursodeoxycholic acid
RN: 64480-66-6
UNII: PF1G5J2X2A
InChIKey: GHCZAUBVMUEKKP-XROMFQGDSA-N

Molecular Formula

  • C26-H43-N-O5

Molecular Weight

  • 449.6277
 
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Names and Synonyms

Name of Substance

  • Glycoursodeoxycholic acid

Synonyms

  • CCRIS 9498
  • Glycine ursodeoxycholic acid
  • Glycine, N-((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)-
  • UNII-PF1G5J2X2A
  • Ursodeoxycholylglycine

Systematic Name

  • N-((3alpha,5beta,7beta)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl)glycine

Registry Numbers

CAS Registry Number

  • 64480-66-6

FDA UNII

  • PF1G5J2X2A

Other Registry Numbers

  • 2273-95-2
  • 474-26-0

System Generated Number

  • 0064480666

Structure Descriptors

InChI

InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

InChIKey

GHCZAUBVMUEKKP-XROMFQGDSA-N

Smiles

C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.02 (none)   EXP
Water Solubility 1.35 mg/L 20 EXP
Vapor Pressure 8.36E-18 mm Hg 25 EST
Henry's Law Constant 9.38E-17 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.42E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.