Ketcher 07152114382D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 0.8090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6370 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 2 5 1 0 0 0 4 6 1 0 0 0 5 6 2 0 0 0 6 9 1 0 0 0 18 7 1 0 0 0 11 10 1 0 0 0 18 10 2 0 0 0 11 14 1 0 0 0 14 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M CHG 1 18 1 M END > CHEBI:18385 > thiamine(1+) > A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. > 3 > CHEBI:46393; CHEBI:9530; CHEBI:15227; CHEBI:26941 > vitamin B1; Vitamin B1; thiaminium; thiamine(1+) ion; thiamine ion; thiamine cation; thiamine; Thiamine; Thiamin; Thiamin; Antiberiberi factor; Aneurin; 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM > 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium > C12H17N4OS > 265.350 > 265.11176 > 1 > CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N > 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 > JZRWCGZRTZMZEH-UHFFFAOYSA-N > 3595616 > 70-16-6 > 334462 > 70-16-6 > DB00152 > C00378 > C00000775 > LSM-5996 > THIAMINE > VIB > Thiamine > 10436256; 10542220; 10883001; 11015250; 11435118; 11899071; 11977806; 12111441; 1538220; 15451668; 15862682; 16645728; 17964830; 18652651; 21706007; 21848803; 24079939; 24768306; 7291135; 7731897; 7733128; 8192530; 8205249; 8522961; 8619543; 9387133 $$$$