Showing metabocard for Thiamine triphosphate (MMDBc0033122)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:35:40 UTC
Update Date2022-08-31 22:26:27 UTC
Metabolite IDMMDBc0033122
Metabolite Identification
Common NameThiamine triphosphate
DescriptionThiamine 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12411dfec0>


  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
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 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
Download

3D MOL for #<Metabolite:0x00007f12411dfec0>

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
Download

3D SDF for #<Metabolite:0x00007f12411dfec0>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12411dfec0>

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
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PDB for #<Metabolite:0x00007f12411dfec0>

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
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3D PDB for #<Metabolite:0x00007f12411dfec0>

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
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SMILES for #<Metabolite:0x00007f12411dfec0>

CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
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INCHI for #<Metabolite:0x00007f12411dfec0>

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
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Synonyms
ValueSource
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)-thiazoliumChEBI
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-iumChEBI
Thiamin triphosphateChEBI
Thiamine triphosphoric acid esterChEBI
THTPChEBI
TTPChEBI
Thiamin triphosphoric acidGenerator
Thiamine triphosphate esterGenerator
Thiamine triphosphoric acidGenerator
Triphosphate, thiaminMeSH, HMDB
Triphosphate, thiamineMeSH, HMDB
Molecular FormulaC12H20N4O10P3S
Average Mass505.294
Monoisotopic Mass505.011298106
IUPAC Name3-[(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 Namethiamin triphosphate
CAS Registry NumberNot 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 KeyIWLROWZYZPNOFC-UHFFFAOYSA-O