Chem
J-GLOBAL ID：200907031253676348   Nikkaji number：J2.773.451K

2-Methoxyestrone 3-glucuronide

2-メトキシエストロン3-グルクロニド
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： C25H32O9
Molecular formula furigana： C25-H32-O9
Molecular weight： 476.522
InChI： InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
InChI key： NZTHZDNDYACBSX-FJNWEKAQSA-N
SMILES： COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
Systematic name  (3)：
  • 2-メトキシ-17-オキソエストラ-1,3,5(10)-トリエン-3β-イルβ-D-グルコピラノシドウロン酸
  • (2S,3S,4S,5R,6S)-6-{[(3aS,3bR,9bS,11aS)-8-メトキシ-11a-メチル-1-オキソ-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-{[(3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-1-oxo-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 (3)：
  • 2-Methoxyestrone 3-glucuronide
  • 2-メトキシエストロン3-グルクロニド
  • 2-Methoxy-17-oxoestra-1,3,5(10)-triene-3β-yl β-D-glucopyranosiduronic acid
CAS registry number： 25577-70-2
KEGG COMPOUND： C11132
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