Analyte Name

4-Hydroxy Estrone 3-O-beta-D-Glucuronide Triacetate Methy Ester

Molecular Formula

C31H38O12

Molecular Weight

602.63

Accurate Mass

602.24

SMILES

[H][C@@]1([C@]2([H])CC3)CCC4=C(O)C(O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C(OC)=O)O5)=CC=C4[C@@]1([H])CC[C@]2(C)C3=O

InChI

InChI=1S/C31H38O12/c1-14(32)39-25-26(40-15(2)33)28(41-16(3)34)30(43-27(25)29(37)38-5)42-22-10-8-17-18-12-13-31(4)21(9-11-23(31)35)19(18)6-7-20(17)24(22)36/h8,10,18-19,21,25-28,30,36H,6-7,9,11-13H2,1-5H3/t18-,19-,21+,25+,26+,27+,28-,30-,31+/m1/s1

IUPAC

(2S,3R,4S,5S,6S)-2-(((8R,9S,13S,14S)-4-hydroxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat