Glycocholic-2,2,4,4-d4 Acid

Analyte Name

Glycocholic-2,2,4,4-d4 Acid

CAS Number

1201918-15-1

Molecular Formula

C26 D4 H39 N O6

Molecular Weight

469.6474

Accurate Mass

469.3341

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)NCC(=O)O

InChI

InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1/i8D2,10D2

IUPAC

2-[[(4R)-4-[(3R,5R,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]pentanoyl]amino]acetic acid

Unlabelled CAS Number

475-31-0

SIL Type

Deuterium

Storage Temperature

+20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat

Purity

>95% (HPLC)