Chem
J-GLOBAL ID：200907033011655322   Nikkaji number：J2.749.651B

Estradiol-17alpha 3-D-glucuronoside

3-(β-D-グルコピラヌロノシルオキシ)エストラ-1,3,5(10)-トリエン-17α-オール
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C24H32O8
Molecular formula furigana： C24-H32-O8
Molecular weight： 448.512
InChI： 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)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1
InChI key： MUOHJTRCBBDUOW-FNUZHIFDSA-N
SMILES： C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)[C@@H]1CC[C@H]2O
Systematic name  (3)：
  • 3-(β-D-グルコピラヌロノシルオキシ)エストラ-1,3,5(10)-トリエン-17α-オール
  • (2S,3S,4S,5R,6S)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ヒドロキシ-11a-メチル-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-イル]オキシ}-3,4,5-トリヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6S)-6-{[(1R,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Other name (2)：
  • 3-(β-D-Glucopyranuronosyloxy)estra-1,3,5(10)-triene-17α-ol
  • Estradiol-17alpha 3-D-glucuronoside
KEGG COMPOUND： C04300
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