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Thiamine

  • Formula: C12H17N4OS+

  • Molecular weight: 265.36

  • Smiles: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

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Thiamine

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Thiamine

  • First synonym: Thiamine

  • Synonyms: thiamine,thiamin,vitamin B1,Aneurin,Thiamine ion,Antiberiberi factor,Thiadoxine,Betaxin,Biamine,Bequin,thiaminium,70-16-6,thiamine(1+) ion,thiamine(1+),Aneurine,3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium,2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol,Thiamine (Vit B1),UNII-4ABT0J945J,4ABT0J945J,CHEBI:18385,3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM,VIB,THD,[3H]thiamine,[3H]-thiamine,Vitamin B 1,NSC36226,[3H]vitamin B1,1sbr,3rlb,ThOH,Prestwick0_000631,Prestwick1_000631,Prestwick2_000631,Prestwick3_000631,bmse000274,TimTec1_000613,CHEMBL1547,THIAMIN; VITAMIN B1,SCHEMBL10075,BSPBio_000622,SPBio_002841,BPBio1_000686,GTPL4628,GTPL4629,SCHEMBL22129283,ZINC49153,DTXSID50220251,BDBM50373877,STL301841,AKOS000668650,DB00152,MCULE-2198445125,2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol,3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride,SMP1_000084,NCGC00017013-06,NCGC00188957-01,NCGC00188957-02,ST095175,C00378,Q83187,3-(2-Methyl-4-aminopyrimidine-5-ylmethyl)-4-methylthiazolium-5-ethanol,2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan- 1-ol,3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium,Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-

Identifiers / External links

Structure

  • Smiles: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

  • Isomeric smiles: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

  • Inchi: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

  • Inchikey: JZRWCGZRTZMZEH-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C12H17N4OS+

  • Molecular weight: 265.36

  • Monoisotopic mass: 265.11230735

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