Analyte Name

Secalciferol 24-Glucuronide-d6

Molecular Formula

C33 D6 H46 O9

Molecular Weight

598.798

Accurate Mass

598.399

SMILES

[2H]C([2H])([2H])C(O)([C@@H](CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)C([2H])([2H])[2H]

InChI

InChI=1S/C33H52O9/c1-18-8-12-22(34)17-21(18)11-10-20-7-6-16-33(5)23(13-14-24(20)33)19(2)9-15-25(32(3,4)40)41-31-28(37)26(35)27(36)29(42-31)30(38)39/h10-11,19,22-29,31,34-37,40H,1,6-9,12-17H2,2-5H3,(H,38,39)/b20-10+,21-11-/t19-,22+,23-,24+,25-,26+,27+,28-,29+,31-,33-/m1/s1/i3D3,4D3

IUPAC

(2S,3S,4S,5R,6R)-6-[(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-2-hydroxy-2-(trideuteriomethyl)heptan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Unlabelled CAS Number

203737-01-3

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat