Marvin  01250716402D          

 22 23  0  0  0  0            999 V2000
   -0.6867   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -2.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -1.0799    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5350    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    0.7614    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7725    0.7614    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1849    0.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  2  0  0  0  0
 12 16  1  0  0  0  0
 16 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 19  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  2  16   1  20  -1
M  END
> <ID>
CHEBI:37574

> <NAME>
thiamine(1+) monophosphate(1-)

> <DEFINITION>
An ammonium betaine that is the conjugate base of thiamine(1+) monophosphate arising from the deprotonation of one of the phosphate hydroxy groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46189; CHEBI:15230; CHEBI:15231

> <SYNONYM>
THIAMIN PHOSPHATE; 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium inner salt

> <IUPAC_NAME>
2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate

> <FORMULA>
C12H17N4O4PS

> <MASS>
344.32770

> <MONOISOTOPIC_MASS>
344.07081

> <CHARGE>
0

> <SMILES>
Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1

> <INCHI>
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)

> <INCHIKEY>
HZSAJDVWZRBGIF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3917125

> <CAS_REGISTRY_NUMBER>
495-23-8

> <GMELIN_REGISTRY_NUMBER>
1056035

$$$$