THCA-d4 sodium salt

Taurohyocholic acid-d4 (THCA-d4) is intended for use as an internal standard for the quantification of THCA by GC- or LC-MS. THCA is a taurine-conjugated form of the porcine-specific primary bile acid hyocholic acid. THCA inhibits precipitation of cholesterol crystals by stabilizing cholesterol in the liquid-crystalline phase. It prevents cholestasis and cellular necrosis induced by taurolithocholic acid in isolated rat liver.3 THCA levels are increased in the urine of patients with hepatitis B-induced cirrhosis.

Catalog Number: I037192

Molecular Formula: C26H40D4NNaO7S

Molecular Weight:541.7122

Purity: 98.0%

Appearance:Solid powder

* For research use only. Not for human or veterinary use.

Synonym

SynonymsTHCA-d4 sodium salt; THCA-d4; Taurohyocholate-d4; Tauro-γ-muricholic Acid-d4; Taurine Hyocholate-d4; Taurohyocholic Acid-d4; Taurohyocholic Acid d4; Taurohyocholic Acid-d4 sodium salt; Taurohyocholic Acid d4 sodium salt;

Property

Molecular Formula: C26H40D4NNaO7S
Molecular Weight541.7122
SolubilityTo be determined
Purity98.0%
StorageDry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Computed Descriptor

IUPAC Namesodium 2-((R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl-2,2,4,4-d4)pentanamido)ethane-1-sulfonate
InChIInChI=1S/C26H45NO7S.Na/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31;/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34);/q;+1/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-;/m1./s1/i8D2,14D2;
InChIKeyNYXROOLWUZIWRB-KOMZIBPTSA-M
SMILESO[C@@H]1C([2H])(C[C@]2([C@@]([H])(C1([2H])[2H])[C@H]([C@H]([C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])[H])O)O)C)[2H].[Na+]