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Taurodeoxycholic Acid-[d4] Sodium Salt

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Category	Standards
Catalog NO.	BPG-3224
Product Name	Taurodeoxycholic Acid-[d4] Sodium Salt
CAS	2410279-82-0
Molecular Formula	C26H40D4NNaO6S
Molecular Weight	525.71

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Synonyms	Taurodeoxycholic Acid-2,2,4,4-d4 Sodium Salt; 5ß-cholanic (2,2,4,4-d4) acid-3α,12α-diol N-(2-sulphoethyl)-amide, sodium salt
IUPAC Name	sodium 2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl-2,2,4,4-d4)pentanamido)ethane-1-sulfonate
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
InChI	InChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1/i10D2,14D2;
InChIKey	YXHRQQJFKOHLAP-YPYHFUETSA-M
Purity	98% by CP; 98% atom D
Related CAS	1180-95-6 (unlabelled)
Shelf Life	1 Year
Storage	Store at -20°C
Exact Mass	525.3
Hygroscopic	No
Light Sensitive	No
Percent Composition	O 59.40%, H 9.20%, N 2.66%, Na 4.37%, O 18.26%, S 6.10%

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