Analyte Name

Glycodeoxycholic Acid-3-O-beta-glucuronide Disodium Salt-D5

Molecular Formula

C32 D5 H44 N Na2 O11

Molecular Weight

674.742

Accurate Mass

674.341

SMILES

[2H]C1([2H])C[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@@H]2C([2H])([2H])[C@]1([2H])O[C@@H]5O[C@@H]([C@@H](O)C(O)[C@H]5O)C(=O)O[Na])[C@H](C)CCC(=O)NCC(=O)O[Na]

InChI

InChI=1S/C32H51NO11.2Na/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42;;/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42);;/q;2*+1/p-2/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-;;/m1../s1/i10D2,12D2,17D;;

IUPAC

[2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-3-[(2R,3R,5S,6S)-3,4,5-trihydroxy-6-sodiooxycarbonyloxan-2-yl]oxy-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetyl]oxysodium

Unlabelled CAS Number

75672-36-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat