Ketcher 07192113502D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -0.8659   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -4.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -2.1910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -2.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051   -0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -1.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -0.4022    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -1.2681    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050   -2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 26  1  0     0  0
 26  1  1  0     0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  7  2  0     0  0
  7  8  1  0     0  0
  6  7  1  0     0  0
 10 13  1  0     0  0
 10  9  1  0     0  0
 13 11  2  0     0  0
 11 15  1  0     0  0
 15  9  2  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 24  1  0     0  0
 24 19  1  0     0  0
 24 18  2  0     0  0
 19 22  1  0     0  0
 22 20  1  0     0  0
 22 21  1  0     0  0
 22 23  2  0     0  0
 24 25  1  0     0  0
M  CHG  2  15   1  20  -1
M  END
> <ID>
CHEBI:45931

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

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45930; CHEBI:49939; CHEBI:15229

> <SYNONYM>
thiamine pyrophosphate; thiamine diphosphate; thiamin pyrophosphate; thiamin diphosphate

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

> <FORMULA>
C12H18N4O7P2S

> <MASS>
424.300

> <MONOISOTOPIC_MASS>
424.03714

> <CHARGE>
0

> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=C(N)N=C(C)N=C1

> <INCHI>
InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)

> <INCHIKEY>
AYEKOFBPNLCAJY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4168438

> <CAS_REGISTRY_NUMBER>
136-09-4

> <CHEMIDPLUS>
136-09-4

> <PDBECHEM_ACCESSION>
TDP

> <PUBMED_CITATION>
30837347; 31277705; 33635634; 33759569; 33863818; 34161071

$$$$