Chem
J-GLOBAL ID：201407012233867304   Nikkaji number：J3.278.137C

OH-Methyl NNK glucuronide

OH-メチルNNK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： C16H21N3O9
Molecular formula furigana： C16-H21-N3-O9
Molecular weight： 399.356
InChI： InChI=1S/C16H21N3O9/c20-10(9-3-1-5-17-7-9)4-2-6-19(18-26)8-27-16-13(23)11(21)12(22)14(28-16)15(24)25/h1,3,5,7,11-14,16,21-23H,2,4,6,8H2,(H,24,25)/t11-,12-,13+,14-,16+/m0/s1
InChI key： JGRMTIGCWCCBTE-JHZZJYKESA-N
SMILES： O[C@@H]1[C@@H](O)[C@H](OCN(CCCC(=O)c2cccnc2)N=O)O[C@@H]([C@H]1O)C(=O)O
Systematic name  (3)：
  • 1-O-[ニトロソ[4-オキソ-4-(ピリジン-3-イル)ブチル]アミノメチル]-β-D-グルコピラヌロン酸
  • (2S,3S,4S,5R,6S)-3,4,5-トリヒドロキシ-6-({ニトロソ[4-オキソ-4-(ピリジン-3-イル)ブチル]アミノ}メトキシ)オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({nitroso[4-oxo-4-(pyridin-3-yl)butyl]amino}methoxy)oxane-2-carboxylic acid
Other name (3)：
  • 1-O-[Nitroso[4-oxo-4-(pyridine-3-yl)butyl]aminomethyl]-β-D-glucopyranuronic acid
  • OH-メチルNNKグルクロニド
  • OH-Methyl NNK glucuronide
Thsaurus map：
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