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

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Category	Standards
Catalog NO.	BPG-3137
Product Name	Deoxycholic acid-[2,2,4,4-d4]
CAS	112076-61-6
Molecular Formula	C24H36D4O4
Molecular Weight	396.60

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Description	Deoxycholic acid-2,2,4,4-d4 is a deuterated compound and a deoxycholic acid.
Synonyms	7-Deoxycholic acid,-2,2,4,4-d4; 3a,12a-Dihydroxy-5β-cholanic acid-2,2,4,4-d4; Desoxycholic acid-2,2,4,4-d4
IUPAC Name	(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]pentanoic acid
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/i10D2,12D2
InChIKey	KXGVEGMKQFWNSR-FCSCGBJGSA-N
Melting Point	171-174°C
Purity	98% by CP; 98% atom D
Related CAS	30635-00-8 (unlabelled)
Shelf Life	1 Year
Storage	-20°C
Exact Mass	396.32
Hygroscopic	No
Light Sensitive	No
Percent Composition	C 72.68%, H 11.18%, O 16.14%
Pictogram(s)	Irritant
Signal	Warning
Precautionary Statement Codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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