Marvin  01250716412D          

 23 23  0  0  0  0            999 V2000
   -1.3061   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -2.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.0799    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6300    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    0.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.7614    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2799    0.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    1.8076    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 15 22  1  0  0  0  0
 22  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
 10 13  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  2  0  0  0  0
 11 15  1  0  0  0  0
 15  9  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 19  1  0  0  0  0
 20 18  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  15   1  23  -1
M  END
> <ID>
CHEBI:18338

> <NAME>
thiamine(1+) monophosphate chloride

> <DEFINITION>
An organic chloride salt of thiamine(1+) monophosphate.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26944

> <SYNONYM>
vitamin B1 phosphate chloride; vitamin B1 monophosphate chloride; thiamine monophosphate chloride; Thiamin dihydrogenphosphatchlorid; monophosphoric ester of thiamine

> <IUPAC_NAME>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride

> <INN>
monophosphothiaminum; monophosphothiamine; monophosphothiamine; monofosfotiamina

> <FORMULA>
C12H18ClN4O4PS

> <MASS>
380.78834

> <MONOISOTOPIC_MASS>
380.04749

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H17N4O4PS.ClH/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);1H

> <INCHIKEY>
GUGWNSHJDUEHNJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3844977

> <CAS_REGISTRY_NUMBER>
532-40-1

> <GMELIN_REGISTRY_NUMBER>
1107622

> <REAXYS_REGISTRY_NUMBER>
3844977

> <CHEMIDPLUS>
532-40-1

> <DRUGBANK_ACCESSION>
DB16023

> <KEGG_DRUG_ACCESSION>
D08581

> <PUBMED_CITATION>
22536244; 2557561; 5734623

$$$$