Analyte Name

Pregnanediol 3a-O-b-D-Glucuronide 13C6

Molecular Formula

C21 13C6 H44 O8

Molecular Weight

502.6

Accurate Mass

502.32

SMILES

C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[13C@@H]5O[13CH]([13C@@H](O)[13C@H](O)[13CH]5O)[13C](=O)O

InChI

InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22?,23?,25+,26-,27+/m0/s1/i20+1,21+1,22+1,23+1,24+1,25+1

IUPAC

(3S,4S,6R)-3,4,5-Trihydroxy-6-(((3R,5R,8R,9S,10S,13S,14S,17S)-17-((S)-1-hydroxyethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)tetrahydro-2H-pyran-2-carboxylic-2,3,4,5,6-13C5 Acid-13C

Unlabelled CAS Number

1852-49-9

SIL Type

Carbon

Country of Origin

CANADA

Product Format

Neat