Chem
J-GLOBAL ID：200907006642593070   Nikkaji number：J2.743.653F

Thiamin acetic acid

チアミン酢酸
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： C12H15N3[N+]O2S
Molecular formula furigana： C12-H15-N4-O2-S
Molecular weight： 279.340
InChI： InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1
InChI key： QNGQHEBFAUOYHC-UHFFFAOYSA-O
SMILES： Cc1c(CC(=O)O)sc[n+]1Cc1cnc(C)nc1N
Systematic name  (3)：
  • 3-[(4-アミノ-2-メチルピリミジン-5-イル)メチル]-5-(カルボキシメチル)-4-メチルチアゾール-3-イウム
  • 3-[(4-アミノ-2-メチルピリミジン-5-イル)メチル]-5-(カルボキシメチル)-4-メチル-1,3-チアゾール-3-イウム
  • 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium
Other name (4)：
  • 3-[(4-Amino-2-methylpyrimidine-5-yl)methyl]-5-(carboxymethyl)-4-methylthiazole-3-ium
  • Thiamin acetic acid
  • Thiamine acetic acid
  • チアミン酢酸
KEGG COMPOUND： C02892
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