Analyte Name

Pregnanetriol-d4 3alpha-O-beta-D-Glucuronide

Molecular Formula

C27 D4 H40 O9

Molecular Weight

516.658

Accurate Mass

516.324

SMILES

[2H]C([2H])([2H])C([2H])(O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

InChI

InChI=1S/C27H44O9/c1-13(28)27(34)11-8-18-16-5-4-14-12-15(6-9-25(14,2)17(16)7-10-26(18,27)3)35-24-21(31)19(29)20(30)22(36-24)23(32)33/h13-22,24,28-31,34H,4-12H2,1-3H3,(H,32,33)/t13?,14-,15-,16-,17+,18+,19+,20+,21-,22+,24-,25+,26+,27+/m1/s1/i1D3,13D

IUPAC

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid

Unlabelled CAS Number

74915-85-8

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat