Glycoursodeoxycholic acid-[2,2,4,4-d4]

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Catalog NO.	BPG-3237
Product Name	Glycoursodeoxycholic acid-[2,2,4,4-d4]
CAS	2044276-17-5
Molecular Formula	C26H39D4NO5
Molecular Weight	453.65

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Description	Glycoursodeoxycholic acid-[2,2,4,4-d4] is the labelled analogue of Glycoursodeoxycholic Acid. Glycoursodeoxycholic Acid is a bile acid-glycine conjugate produced in the metabolism of ursodeoxycholic acid. It can be used as an anticholelithogenic.
Synonyms	Glycoursodeoxycholic acid-2,2,4,4-d4; N-[(3α,5β,7β))-3,7-dihydroxy-24-oxocholan-24-yl]Glycine-d4; 3α,7β-Dihydroxy-5β-cholanoylglycine-d4; Glycylursodeoxycholic Acid-d4; N-(3α,7β-Dihydroxy-5β-cholan-24-oyl)glycine-d4; N-[(3α,5β,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine-d4; Ursodeoxycholylglycine-d4; Glycoursodiol-d4; Glycoursodeoxycholic Acid-d4; Glycoursodeoxycholic-2,2,4,4-d4 acid
IUPAC Name	2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Canonical SMILES	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
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/i8D2,12D2
InChIKey	GHCZAUBVMUEKKP-ODDJOPSVSA-N
Melting Point	>221°C (dec.)
Purity	≥97%; ≥98% atom D
Solubility	Soluble in Methanol (100 μg/mL); Slightly soluble in DMSO, Ethanol (Heated, Sonicated), Methanol
Appearance	White Solid
Shelf Life	1 Year
Storage	Store at -20°C
Exact Mass	453.34
Hygroscopic	No
Light Sensitive	No
Percent Composition	C 68.84%, H 10.44%, N 3.09%, O 17.63%

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