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Taurochenodeoxycholic Acid-2,2,4,4-[d4]

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Taurochenodeoxycholic Acid-2,2,4,4-[d4]

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General Information
Catalog: BLP-007922
Molecular Formula: C26H41D4NO6S
Molecular Weight: 503.70

Chemical Structure

Synonyms	Taurochenodeoxycholic-[2,2,4,4-d4] Acid; Taurochenodeoxycholic Acid-d4; 2-[[(3a,5b,7a)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic Acid-d4; Chenodeoxycholyltaurine-d4; Chenyltaurine-d4; 2-[[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic Acid-d4
IUPAC Name	2-[[(4R)-4-[(3R,5S,7R,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]ethanesulfonic acid
Related CAS	516-35-8 (unlabelled)
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1/i8D2,14D2
InChI Key	BHTRKEVKTKCXOH-GLYOETPHSA-N
Melting Point	52-53°C
Purity	98%
Solubility	Soluble in Chloroform, Dichloromethane, DMSO, Methanol
Appearance	Off-white Solid
Storage	Store at -20°C

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