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Deoxycholic acid-[24-13C]

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General Information
Catalog: BLP-009208
CAS: 52886-37-0
Molecular Formula: C23[13C]H40O4
Molecular Weight: 393.56

Chemical Structure

Description	Labelled Deoxycholic acid. Deoxycholic acid, also known as deoxycholate, cholanoic acid, and 3α,12α-dihydroxy-5β-cholanate, is a bile acid. Deoxycholic acid is one of the secondary bile acids, which are metabolic byproducts of intestinal bacteria. Deoxycholic acid is soluble in alcohol and acetic acid. When pure, it comes in a white to off-white crystalline powder form.
Synonyms	3a,12a-Dihydroxy-5β-cholanic acid-24-13C; 7-Deoxycholic acid-24-13C
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl](1-13C)pentanoic acid
Related CAS	83-44-3 (unlabelled)
Isomeric SMILES	C[C@H](CC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i22+1
InChI Key	KXGVEGMKQFWNSR-JJUQXLBJSA-N
Melting Point	171-174°C
Purity	99% atom 13C
Appearance	White Solid