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

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Category	Standards
Catalog NO.	BPG-3219
Product Name	Glycodeoxycholic acid-[2,2,4,4-d4]
CAS	1069132-37-1
Molecular Formula	C26H39D4NO5
Molecular Weight	453.65

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Description	Glycodeoxycholic acid-2,2,4,4-[d4] is the labelled analogue of Glycodeoxycholic acid. Glycodeoxycholic acid is a bile acid formed in the liver by the conjugation of deoxycholate with glycine. Glycodeoxycholic acid can be used as a cholagogue and choleretic.
Synonyms	Glycodeoxycholic-2,2,4,4-d4 acid; N-(3α,12α-Dihydroxy-24-oxocholan-24-yl)glycine-d4; 3α,12α-Dihydroxy-5β-cholanoic Acid N-(Carboxymethyl)amide-d4; N-[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]glycine; Glycodeoxycholic Acid-d4; N-[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]-glycine
IUPAC Name	2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-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(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1/i10D2,12D2
InChIKey	WVULKSPCQVQLCU-JHVXYEQYSA-N
Purity	≥ 98% (CP); 98% atom D
Solubility	Slightly soluble in Ethanol, Methanol
Appearance	White to Off-white Solid
Shelf Life	1 Year
Storage	−20 °C under inert atmosphere
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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