Chem
J-GLOBAL ID：200907095699792862   Nikkaji number：J1.953.971G

5-Deoxytetrodotoxin

5-デオキシテトロドトキシン
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： C11H18N2[N+]O7
Molecular formula furigana： C11-H18-N3-O7
Molecular weight： 304.278
InChI： InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/p+1/t3-,4?,5+,6-,7+,10+,11+/m0/s1
InChI key： MUWJNPOMZLQMND-MPLNAILTSA-O
SMILES： OC[C@]1(O)C[C@H]2[C@@H](O)NC(=[NH2+])N[C@]32[C@H](O)[C@@H]1OC(=O)[C@H]3O
Systematic name  (3)：
  • [(4aR,6R,7S,8aR,9S)-4α,6,8β,9-テトラヒドロキシ-6β-(ヒドロキシメチル)デカヒドロ-7,8a-(エポキシエタノ)-10-オキソキナゾリン-2-イリデン]イミニウム
  • (1R,5R,6R,8R,9S,12S,13S)-5,8,12,13-テトラヒドロキシ-8-(ヒドロキシメチル)-11-オキソ-10-オキサ-2,4-ジアザトリシクロ[7.3.1.01,6]トリデカン-3-イミニウム
  • (1R,5R,6R,8R,9S,12S,13S)-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-11-oxo-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridecan-3-iminium
Other name (3)：
  • [(4aR,6R,7S,8aR,9S)-4α,6,8β,9-Tetrahydroxy-6β-(hydroxymethyl)decahydro-7,8a-(epoxyethano)-10-oxoquinazoline-2-ylidene]iminium
  • 5-デオキシテトロドトキシン
  • 5-Deoxytetrodotoxin
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