Analyte Name

Vitamin D3 beta-D-Glucuronide

CAS Number

57918-08-8

Molecular Formula

C33 H52 O7

Molecular Weight

560.76

Accurate Mass

560.3713

SMILES

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

InChI

InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13-/t21-,24+,25-,26+,27+,28+,29-,30+,32-,33-/m1/s1

IUPAC

(2S,3S,4S,5R,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Storage Temperature

-86°C

Shipping Temperature

Dry ice

Country of Origin

CANADA

Product Format

Neat

API Family

Vitamin D3