Chem
J-GLOBAL ID：200907094797819756   Nikkaji number：J6.292H

Betonicine

ベトニシン
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： C7H13[N+]O2[O-]
Molecular formula furigana： C7-H13-N-O3
Molecular weight： 159.185
InChI： InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChI key： MUNWAHDYFVYIKH-RITPCOANSA-N
SMILES： C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]
Systematic name  (4)：
  • (2S,4R)-4-ヒドロキシ-2-カルボキシラト-1,1-ジメチルピロリジン-1-イウム
  • 2α-カルボキシラト-4β-ヒドロキシ-1,1-ジメチルピロリジニウム
  • (2S,4R)-4-ヒドロキシ-1,1-ジメチルピロリジン-1-イウム-2-カルボキシラート
  • (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Other name (4)：
  • ベトニシン
  • Betonicine
  • (2S,4R)-4-Hydroxy-2-carboxylato-1,1-dimethylpyrrolidin-1-ium
  • 2α-Carboxylato-4β-hydroxy-1,1-dimethylpyrrolidinium
CAS registry number： 515-25-3
Regulation number (1)：
  • EINECS2081956
KEGG COMPOUND： C08269
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