(Q27124758)

17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate (English)

17beta-estradiol 3-O-(beta-D-glucuronide)(1-)

6 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₄H₃₁O₈⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)[O-])O)O)O

1 reference

17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate (English)

6 October 2016

isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O

1 reference

17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate (English)

InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1

6 October 2016

Identifiers

InChI

1 reference

17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate (English)

MUOHJTRCBBDUOW-FNUZHIFDSA-M

6 October 2016

InChIKey

2 references

17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

17alpha-estradiol 3-glucosiduronate (English)

6 October 2016

1 reference

17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate (English)

6 October 2016

ChEBI ID

57529

mapping relation type

1 reference