Glycoursodeoxycholic Acid-3-O-beta-glucuronide Disodium Salt

Analyte Name

Glycoursodeoxycholic Acid-3-O-beta-glucuronide Disodium Salt

CAS Number

75672-31-0

Molecular Formula

C32 H49 N Na2 O11

Molecular Weight

669.711

Accurate Mass

669.31

SMILES

C[C@H](CCC(=O)NCC(=O)O[Na])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)C(O)[C@H]5O)C(=O)O[Na]

InChI

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

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat