Chem
J-GLOBAL ID：200907061155517300   Nikkaji number：J66.385I

Tetrodonic acid

テトロドン酸
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： C11H17N3O8
Molecular formula furigana： C11-H17-N3-O8
Molecular weight： 319.270
InChI： InChI=1S/C11H17N3O8/c12-9-13-7-2-3(16)10(21,1-15)4(17)5(18)11(2,14-9)6(22-7)8(19)20/h2-7,15-18,21H,1H2,(H,19,20)(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,10+,11-/m1/s1
InChI key： MWPMJZZQPDXVJT-JTUKEBEQSA-N
SMILES： NC1=N[C@H]2O[C@@H](C(=O)O)[C@@]3(N1)[C@@H]2[C@@H](O)[C@@](O)(CO)[C@H](O)[C@@H]3O
Systematic name  (3)：
  • (4S,9R)-2-アミノ-4,4aα,5,6,7,8-ヘキサヒドロ-5β,6α,7α,8α-テトラヒドロキシ-6-(ヒドロキシメチル)-1H-4β,8aβ-(エポキシメタノ)キナゾリン-9-カルボン酸
  • (1R,2R,3R,4S,5R,6R,7S,11R)-9-アミノ-2,3,4,5-テトラヒドロキシ-4-(ヒドロキシメチル)-12-オキサ-8,10-ジアザトリシクロ[5.3.2.01,6]ドデカ-8-エン-11-カルボン酸
  • (1R,2R,3R,4S,5R,6R,7S,11R)-9-amino-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)-12-oxa-8,10-diazatricyclo[5.3.2.01,6]dodec-8-ene-11-carboxylic acid
Other name (3)：
  • テトロドン酸
  • Tetrodonic acid
  • (4S,9R)-2-Amino-4,4aα,5,6,7,8-hexahydro-5β,6α,7α,8α-tetrahydroxy-6-(hydroxymethyl)-1H-4β,8aβ-(epoxymethano)quinazoline-9-carboxylic acid
CAS registry number： 3270-35-7
Regulation number (1)：
  • XF8780000
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