MiMeDB: Showing metabocard for Thiamine triphosphate (MMDBc0033122)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:35:40 UTC

Update Date

2024-04-30 20:00:45 UTC

Metabolite ID

MMDBc0033122

Metabolite Identification

Common Name

Thiamine triphosphate

Description

Thiamine triphosphate is the triphosphate ester of thiamine. Thiamine triphosphate (ThTP) was previously considered to be a specific neuroactive form of thiamine. However, it was recently shown that ThTP exists in bacteria, fungi, plants and animals suggesting a much more general cellular role. In particular, it seems to play a role in response to amino acid starvation. In mammals, ThTP is hydrolyzed by a specific thiamine triphosphatase. In Leigh's disease, this compound is present in decreased amounts in the brain due to a metabolic block in its formation.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219112D          

 30 31  0  0  0  0            999 V2000
   13.1760   -3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9009   -4.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4369   -4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5232   -3.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9871   -3.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6399   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1619   -5.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7841   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5952   -5.1699    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1939   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9187   -5.3436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7681   -4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9501   -4.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5562   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3358   -3.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1380   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7057   -3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5080   -3.7198    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0757   -3.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7426   -4.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2734   -2.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5449   -4.7030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7795   -5.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1125   -4.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   -3.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5818   -5.6862    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8164   -6.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1494   -5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3472   -4.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  CHG  1  10   1
M  END

HMDB0001512
     RDKit          3D
Thiamine triphosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.6523   -1.3655    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -0.7058    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -0.8962    0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -0.3144   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    0.5337    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    1.2304   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    1.4094   -0.6969 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0953    2.7022   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    2.5927   -0.8338 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    0.9020   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    0.1077   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -0.4254   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -1.1490   -1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -0.4423   -1.2741 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3835    0.1147   -2.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    0.9448   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439   -1.3716   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931   -0.3373   -1.2855 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4025    1.1113   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -0.7065   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0205   -0.5374   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992    0.2433    1.3077 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0895    1.6898    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793   -0.5247    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5037    0.2062    2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    0.5275   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.9745   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    0.6999    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.4732    2.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.0829    2.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869   -1.4009    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -2.3784    2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -0.7828    3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -0.4555   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    2.2074   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.7269   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    3.5582   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.7239   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.7933   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.1880    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.2934    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    0.7087    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    0.1118   -3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534   -1.4672    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9497    0.5113    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.1940   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.3898   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.4655   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.9879    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    2.4623    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 10 26  2  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 26  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
M  CHG  1   7   1
M  END


  Mrv0541 02231219112D          

 30 31  0  0  0  0            999 V2000
   13.1760   -3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9009   -4.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4369   -4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5232   -3.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9871   -3.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6399   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1619   -5.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7841   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5952   -5.1699    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1939   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9187   -5.3436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7681   -4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9501   -4.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5562   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3358   -3.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1380   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7057   -3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5080   -3.7198    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0757   -3.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7426   -4.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2734   -2.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5449   -4.7030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7795   -5.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1125   -4.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   -3.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5818   -5.6862    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8164   -6.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1494   -5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3472   -4.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
MMDBc0033122

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

> <INCHI_KEY>
IWLROWZYZPNOFC-UHFFFAOYSA-O

> <FORMULA>
C12H20N4O10P3S

> <MOLECULAR_WEIGHT>
505.294

> <EXACT_MASS>
505.011298106

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5225999109141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-6.807120897774407

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.518830274477954

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8970077952146629

> <JCHEM_PKA_STRONGEST_BASIC>
5.53443367019579

> <JCHEM_POLAR_SURFACE_AREA>
215.49999999999997

> <JCHEM_REFRACTIVITY>
106.01839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamin triphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001512
     RDKit          3D
Thiamine triphosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.6523   -1.3655    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -0.7058    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -0.8962    0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -0.3144   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    0.5337    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    1.2304   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    1.4094   -0.6969 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0953    2.7022   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    2.5927   -0.8338 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    0.9020   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    0.1077   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -0.4254   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -1.1490   -1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -0.4423   -1.2741 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3835    0.1147   -2.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    0.9448   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439   -1.3716   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931   -0.3373   -1.2855 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4025    1.1113   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -0.7065   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0205   -0.5374   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992    0.2433    1.3077 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0895    1.6898    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793   -0.5247    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5037    0.2062    2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    0.5275   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.9745   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    0.6999    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.4732    2.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.0829    2.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869   -1.4009    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -2.3784    2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -0.7828    3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -0.4555   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    2.2074   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.7269   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    3.5582   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.7239   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.7933   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.1880    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.2934    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    0.7087    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    0.1118   -3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534   -1.4672    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9497    0.5113    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.1940   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.3898   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.4655   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.9879    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    2.4623    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 10 26  2  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 26  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.595  -6.420   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      24.082  -7.872   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      25.082  -9.042   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.596  -8.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.110  -7.309   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      26.109  -6.139   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      23.594  -5.249   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      24.569 -10.494   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      27.597  -9.932   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      29.111  -9.650   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0      30.229 -10.710   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      31.582  -9.975   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      31.300  -8.460   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.774  -8.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.038  -6.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.360  -7.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.858  -7.702   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      34.917  -6.585   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      36.415  -6.944   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      37.475  -5.826   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      36.853  -8.420   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      35.977  -5.467   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      38.350  -8.779   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      38.788 -10.255   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.410  -7.661   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      37.913  -7.303   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      40.286 -10.614   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      40.724 -12.091   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      41.346  -9.497   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      39.848  -9.138   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19   23                                                       
CONECT   22   19                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23   27                                                       
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   24   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0001512
HETATM    1  C1  UNL     1       7.652  -1.365   2.636  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.593  -0.706   1.802  1.00  0.00           C  
HETATM    3  N1  UNL     1       6.661  -0.896   0.491  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.782  -0.314  -0.335  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.749   0.534   0.148  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.005   1.230  -0.809  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.534   1.409  -0.697  1.00  0.00           N1+
HETATM    8  C6  UNL     1       2.095   2.702  -0.526  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.436   2.593  -0.834  1.00  0.00           S  
HETATM   10  C7  UNL     1       0.318   0.902  -1.170  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.799   0.108  -1.576  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.743  -0.425  -0.552  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.709  -1.149  -1.340  1.00  0.00           O  
HETATM   14  P1  UNL     1      -4.178  -0.442  -1.274  1.00  0.00           P  
HETATM   15  O2  UNL     1      -4.384   0.115  -2.761  1.00  0.00           O  
HETATM   16  O3  UNL     1      -4.122   0.945  -0.291  1.00  0.00           O  
HETATM   17  O4  UNL     1      -5.544  -1.372  -0.962  1.00  0.00           O  
HETATM   18  P2  UNL     1      -6.893  -0.337  -1.286  1.00  0.00           P  
HETATM   19  O5  UNL     1      -6.403   1.111  -1.349  1.00  0.00           O  
HETATM   20  O6  UNL     1      -7.518  -0.706  -2.791  1.00  0.00           O  
HETATM   21  O7  UNL     1      -8.020  -0.537  -0.050  1.00  0.00           O  
HETATM   22  P3  UNL     1      -7.399   0.243   1.308  1.00  0.00           P  
HETATM   23  O8  UNL     1      -7.090   1.690   1.006  1.00  0.00           O  
HETATM   24  O9  UNL     1      -5.979  -0.525   1.814  1.00  0.00           O  
HETATM   25  O10 UNL     1      -8.504   0.206   2.590  1.00  0.00           O  
HETATM   26  C10 UNL     1       1.645   0.527  -1.006  1.00  0.00           C  
HETATM   27  C11 UNL     1       1.927  -0.974  -1.072  1.00  0.00           C  
HETATM   28  C12 UNL     1       4.722   0.700   1.496  1.00  0.00           C  
HETATM   29  N3  UNL     1       3.686   1.473   2.034  1.00  0.00           N  
HETATM   30  N4  UNL     1       5.639   0.083   2.335  1.00  0.00           N  
HETATM   31  H1  UNL     1       8.587  -1.401   1.993  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.319  -2.378   2.871  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.931  -0.783   3.510  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.813  -0.455  -1.426  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.535   2.207  -1.016  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.157   0.727  -1.856  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.734   3.558  -0.233  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.507  -0.724  -2.295  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.425   0.793  -2.295  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.155  -1.188   0.049  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.157   0.293   0.099  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.964   0.709   0.619  1.00  0.00           H  
HETATM   43  H13 UNL     1      -7.598   0.112  -3.395  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.953  -1.467   1.601  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.950   0.511   3.393  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.971  -1.194  -1.255  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.714  -1.390  -0.042  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.288  -1.466  -1.785  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.777   0.988   2.191  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.722   2.462   2.295  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   30
CONECT    3    4
CONECT    4    5    5   34
CONECT    5    6   28
CONECT    6    7   35   36
CONECT    7    8    8   26
CONECT    8    9   37
CONECT    9   10
CONECT   10   11   26   26
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   42
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   43
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   44
CONECT   25   45
CONECT   26   27
CONECT   27   46   47   48
CONECT   28   29   30   30
CONECT   29   49   50
END

HMDB0001512
     RDKit          3D
Thiamine triphosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.6523   -1.3655    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -0.7058    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -0.8962    0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -0.3144   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    0.5337    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    1.2304   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    1.4094   -0.6969 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0953    2.7022   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    2.5927   -0.8338 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    0.9020   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    0.1077   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -0.4254   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -1.1490   -1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -0.4423   -1.2741 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3835    0.1147   -2.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    0.9448   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439   -1.3716   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931   -0.3373   -1.2855 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4025    1.1113   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -0.7065   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0205   -0.5374   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992    0.2433    1.3077 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0895    1.6898    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793   -0.5247    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5037    0.2062    2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    0.5275   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.9745   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    0.6999    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.4732    2.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.0829    2.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869   -1.4009    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -2.3784    2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -0.7828    3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -0.4555   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    2.2074   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.7269   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    3.5582   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.7239   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.7933   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.1880    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.2934    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    0.7087    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    0.1118   -3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534   -1.4672    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9497    0.5113    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.1940   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.3898   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.4655   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.9879    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    2.4623    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 10 26  2  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 26  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
M  CHG  1   7   1
M  END

Synonyms

Value	Source
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-trihydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-thiazolium	ChEBI
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium	ChEBI
Thiamin triphosphate	ChEBI
Thiamine triphosphoric acid ester	ChEBI
THTP	ChEBI
TTP	ChEBI
Thiamin triphosphoric acid	Generator
Thiamine triphosphate ester	Generator
Thiamine triphosphoric acid	Generator
Triphosphate, thiamin	MeSH, HMDB
Triphosphate, thiamine	MeSH, HMDB

Molecular Formula

C₁₂H₂₀N₄O₁₀P₃S

Average Mass

505.294

Monoisotopic Mass

505.011298106

IUPAC Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

Traditional Name

thiamin triphosphate

CAS Registry Number

Not Available

SMILES

CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1

InChI Identifier

InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

InChI Key

IWLROWZYZPNOFC-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Thiamine phosphates

Alternative Parents

Substituents

Thiamine-phosphate
4,5-disubstituted 1,3-thiazole
Aminopyrimidine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Imidolactam
Azole
Thiazole
Heteroaromatic compound
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3-thiazolium cation (CHEBI:9534 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-6.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	5.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.02 m³·mol⁻¹	ChemAxon
Polarizability	41.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bb-9674400000-b85f96fa15a79b807f57	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1100090000-be999be10fb2a29960f4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k9i-3231970000-d7309409890edb94fbbd	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-9820100000-7518cd452597a739fd3d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-7ac188b5e05c4f14c656	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000120000-50842bfa40a49ea4ede5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9320000000-6249c4331931f95b126c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0300190000-c9dd820f036fb97ca251	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-0588940000-745fc053a6eb56c314d7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0910000000-2071dd01d569c75d980f	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	608.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	633.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	63.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	308.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	297.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	223.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	385.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	980.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	411.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	153.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	434.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	167.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	46.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	673.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	750.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	49.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	288.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	612.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	568.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Thiamine triphosphate_TMS_1	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	1868.42
Gas Chromatography	Thiamine triphosphate_TMS_2	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	2316.76
Gas Chromatography	Thiamine triphosphate_TMS_3	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2444.42
Gas Chromatography	Thiamine triphosphate_TMS_4	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1503.78
Gas Chromatography	Thiamine triphosphate_TMS_5	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	1626.29
Gas Chromatography	Thiamine triphosphate_TMS_6	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2566.73
Gas Chromatography	Thiamine triphosphate_TMS_7	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1721.31
Gas Chromatography	Thiamine triphosphate_TMS_8	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2118.58
Gas Chromatography	Thiamine triphosphate_TMS_9	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2411.12
Gas Chromatography	Thiamine triphosphate_TMS_10	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1229.78
Gas Chromatography	Thiamine triphosphate_TMS_11	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	763.792
Gas Chromatography	Thiamine triphosphate_TMS_12	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2150.56
Gas Chromatography	Thiamine triphosphate_TMS_13	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2144.91
Gas Chromatography	Thiamine triphosphate_TMS_14	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2084.91
Gas Chromatography	Thiamine triphosphate_TMS_15	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1764.29
Gas Chromatography	Thiamine triphosphate_TMS_16	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1588.68
Gas Chromatography	Thiamine triphosphate_TMS_17	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	3135.8
Gas Chromatography	Thiamine triphosphate_TMS_18	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1301.85
Gas Chromatography	Thiamine triphosphate_TMS_19	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2626.69
Gas Chromatography	Thiamine triphosphate_TMS_20	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1559.05
Gas Chromatography	Thiamine triphosphate_TMS_21	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	3511.78
Gas Chromatography	Thiamine triphosphate_TMS_22	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1604.91
Gas Chromatography	Thiamine triphosphate_TMS_23	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2461.97
Gas Chromatography	Thiamine triphosphate_TMS_24	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1002.09
Gas Chromatography	Thiamine triphosphate_TMS_25	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2793.26
Gas Chromatography	Thiamine triphosphate_TMS_26	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	505.375
Gas Chromatography	Thiamine triphosphate_TMS_27	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1715.26
Gas Chromatography	Thiamine triphosphate_TMS_28	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1321.87
Gas Chromatography	Thiamine triphosphate_TMS_29	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2640.12
Gas Chromatography	Thiamine triphosphate_TMS_30	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2145.9
Gas Chromatography	Thiamine triphosphate_TMS_31	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1875.05
Gas Chromatography	Thiamine triphosphate_TMS_32	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2328.65
Gas Chromatography	Thiamine triphosphate_TMS_33	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1454.16
Gas Chromatography	Thiamine triphosphate_TMS_34	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2211.75
Gas Chromatography	Thiamine triphosphate_TMS_1	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	2512.34
Gas Chromatography	Thiamine triphosphate_TMS_2	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	2551.71
Gas Chromatography	Thiamine triphosphate_TMS_3	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1894.52
Gas Chromatography	Thiamine triphosphate_TMS_4	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2917.72
Gas Chromatography	Thiamine triphosphate_TMS_5	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	1683.29
Gas Chromatography	Thiamine triphosphate_TMS_6	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2472.7
Gas Chromatography	Thiamine triphosphate_TMS_7	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2191.06
Gas Chromatography	Thiamine triphosphate_TMS_8	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2262.14
Gas Chromatography	Thiamine triphosphate_TMS_9	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1808.06
Gas Chromatography	Thiamine triphosphate_TMS_10	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1807.43
Gas Chromatography	Thiamine triphosphate_TMS_11	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1298.16
Gas Chromatography	Thiamine triphosphate_TMS_12	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	2086.25
Gas Chromatography	Thiamine triphosphate_TMS_13	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2996.57
Gas Chromatography	Thiamine triphosphate_TMS_14	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1677.94
Gas Chromatography	Thiamine triphosphate_TMS_15	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1779.91
Gas Chromatography	Thiamine triphosphate_TMS_16	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	958.213
Gas Chromatography	Thiamine triphosphate_TMS_17	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	2068.76
Gas Chromatography	Thiamine triphosphate_TMS_18	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	779.885
Gas Chromatography	Thiamine triphosphate_TMS_19	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2519.14
Gas Chromatography	Thiamine triphosphate_TMS_20	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1183.63
Gas Chromatography	Thiamine triphosphate_TMS_21	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2862.79
Gas Chromatography	Thiamine triphosphate_TMS_22	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1569.87
Gas Chromatography	Thiamine triphosphate_TMS_23	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1833.64
Gas Chromatography	Thiamine triphosphate_TMS_24	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	3079.31
Gas Chromatography	Thiamine triphosphate_TMS_25	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1591.22
Gas Chromatography	Thiamine triphosphate_TMS_26	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1885.79
Gas Chromatography	Thiamine triphosphate_TMS_27	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1171.2
Gas Chromatography	Thiamine triphosphate_TMS_28	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	3315.66
Gas Chromatography	Thiamine triphosphate_TMS_29	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1620.43
Gas Chromatography	Thiamine triphosphate_TMS_30	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1740.83
Gas Chromatography	Thiamine triphosphate_TMS_31	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	3423.7
Gas Chromatography	Thiamine triphosphate_TMS_32	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1248.38
Gas Chromatography	Thiamine triphosphate_TMS_33	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1612.58
Gas Chromatography	Thiamine triphosphate_TMS_34	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	2516.08

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192275	Thiamin pyrophosphokinase 1	Enzyme	Q9H3S4	Homo sapiens
MMDBp0193129	Thiamine-triphosphatase	Enzyme	Q9BU02	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001512

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022666

KNApSAcK ID

Not Available

Chemspider ID

496

KEGG Compound ID

C03028

BioCyc ID

Not Available

BiGG ID

41046

Wikipedia Link

Thiamine triphosphate

METLIN ID

3586

PubChem Compound

511

PDB ID

Not Available

ChEBI ID

9534

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Kimura M, Itokawa Y: Determination of thiamine and its phosphate esters in human and rat blood by high-performance liquid chromatography with post-column derivatization. J Chromatogr. 1985 Sep 20;332:181-8. doi: 10.1016/s0021-9673(01)83295-7. [PubMed:4055941 ]

Showing metabocard for Thiamine triphosphate (MMDBc0033122)

MOL for #<Metabolite:0x000056432344f4a0>

3D MOL for #<Metabolite:0x000056432344f4a0>

3D SDF for #<Metabolite:0x000056432344f4a0>

3D-SDF for #<Metabolite:0x000056432344f4a0>

PDB for #<Metabolite:0x000056432344f4a0>

3D PDB for #<Metabolite:0x000056432344f4a0>

SMILES for #<Metabolite:0x000056432344f4a0>

INCHI for #<Metabolite:0x000056432344f4a0>

Structure for #<Metabolite:0x000056432344f4a0>

3D Structure for #<Metabolite:0x000056432344f4a0>