Chem
J-GLOBAL ID：200907007938380303   Nikkaji number：J325.712F

Betanidin

ベタニジン【Betanidin】
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： C18H16N2O8
Molecular formula furigana： C18-H16-N2-O8
Molecular weight： 388.332
InChI： InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13?/m0/s1
InChI key： BBJUSJOGHYQDQX-AMGKYWFPSA-N
SMILES： OC(=O)C1Cc2cc(O)c(O)cc2N1C=CC1=CC(=N[C@@H](C1)C(=O)O)C(=O)O
Systematic name  (3)：
  • (2S)-4-[2-[[(1S)-2-カルボキシ-2,3-ジヒドロ-5,6-ジヒドロキシ-1H-インドール]-1-イル]エテニル]-2,3-ジヒドロピリジン-2,6-ジカルボン酸
  • (2S)-4-[2-(2-カルボキシ-5,6-ジヒドロキシ-2,3-ジヒドロ-1H-インドール-1-イル)エテニル]-2,3-ジヒドロピリジン-2,6-ジカルボン酸
  • (2S)-4-[2-(2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Other name (3)：
  • ベタニジン【Betanidin】
  • Betanidin
  • (2S)-4-[2-[[(1S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol]-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
CAS registry number： 2181-76-2
KEGG COMPOUND： C08539
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