5-Hydroxyvitamin D3 25-Glucuronide-d6

Analyte Name

5-Hydroxyvitamin D3 25-Glucuronide-d6

Molecular Formula

C33 D6 H46 O8

Molecular Weight

582.798

Accurate Mass

582.404

SMILES

[2H]C([2H])([2H])C(CCC[C@@H](C)C1CC[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/C33H52O8/c1-19-10-13-23(34)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)41-31-28(37)26(35)27(36)29(40-31)30(38)39/h11-12,20,23-29,31,34-37H,1,6-10,13-18H2,2-5H3,(H,38,39)/b21-11+,22-12-/t20-,23+,24?,25+,26+,27+,28-,29+,31+,33-/m1/s1/i3D3,4D3

IUPAC

(2S,3S,4S,5R,6S)-6-[(6R)-6-[(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-(trideuteriomethyl)heptan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Unlabelled CAS Number

84344-78-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat