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Product Overview

Product Code

CDN-D-2452

CAS Number

116380-66-6

Product Format

Neat

Molecular Formula

C24 D4 H36 O5

Molecular Weight

412.596

Product Categories

Bile acids, Stable isotopes, CDN

Product Type

Stable Isotope Labelled

Unlabelled CAS Number

81-25-4

Purity

98 atom % D, min 98% Chemical Purity

Documentation

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Product Information

Analyte Data

Analyte Name

Cholic Acid-d4

CAS Number

116380-66-6

Molecular Formula

C24 D4 H36 O5

Molecular Weight

412.596

Accurate Mass

412.313

SMILES

[2H]C1([2H])C[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4[C@@H]3[C@H](O)C[C@@H]2C([2H])([2H])[C@@H]1O)[C@H](C)CCC(=O)O

InChI

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2

IUPAC

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Unlabelled CAS Number

81-25-4

SIL Type

Deuterium

Product Data

Storage Temperature

Room Temperature

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

98 atom % D, min 98% Chemical Purity

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Cholic-2,2,4,4-d4 Acid

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