Analyte Name

(3beta,7alpha)-7-Hydroxy-3-(sulfooxy)chol-5-en-24-oic-d5 Acid Disodium Salt

Molecular Formula

C22 D5 H27 Na2 O7 S

Molecular Weight

491.561

Accurate Mass

491.198

SMILES

[2H]C1([2H])C[C@@H]2C3CC[C@@H]4C(CC[C@H]4[C@@H]3[C@H](O)C=C2C([2H])([2H])[C@@]1([2H])OS(=O)(=O)O[Na])[C@H](C)CCC(=O)O[Na]

InChI

InChI=1S/C22H34O7S.2Na/c1-12(2-9-21(24)25)15-5-7-19-17(15)6-8-18-16-4-3-14(29-30(26,27)28)10-13(16)11-20(23)22(18)19;;/h11-12,14-20,22-23H,2-10H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2/t12-,14+,15?,16+,17-,18?,19-,20-,22-;;/m1../s1/i3D2,10D2,14D;;

IUPAC

[(3S,7S,8S,10R,13R,14R)-2,2,3,4,4-pentadeuterio-7-hydroxy-17-[(2R)-5-oxo-5-sodiooxypentan-2-yl]-1,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxysulfonyloxysodium

Unlabelled CAS Number

1638974-19-2

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat