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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 17:09:17 UTC

Update Date

2021-09-14 15:45:11 UTC

HMDB ID

HMDB0006866

Secondary Accession Numbers

HMDB06866

Metabolite Identification

Common Name

2-Methyl-1-hydroxypropyl-ThPP

Description

2-Methyl-1-hydroxypropyl-ThPP is an intermediate in valine, leucine and isoleucine degradation(KEGG ID C15976). It is the second to last step in the synthesis of isobutyryl-CoA and is converted from 3-methyl-2-oxobutanoate via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]. It is then converted to S-(2-methylpropanoyl)-dihydrolipoamide-E via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]].

Structure

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

 
  Mrv0541 02231220542D          
 
 31 32  0  0  0  0            999 V2000
   18.9913  -13.6159    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3704  -12.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5736  -14.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744  -13.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1836  -13.0162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9981  -12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3077  -13.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4805  -15.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5611  -13.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781  -12.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4530  -11.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0417  -14.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5611  -14.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8374  -13.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7344  -13.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8374  -14.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744  -14.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275  -13.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4684  -14.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275  -14.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1611  -13.6917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4141  -14.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8950  -14.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4127  -14.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5878  -13.6227    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.3184  -13.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8394  -14.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1611  -12.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5878  -12.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8059  -11.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7248  -12.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5  7  1  0  0  0  0
 18 20  1  0  0  0  0
 21 28  2  0  0  0  0
 25 29  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  CHG  1   1   1
M  END

HMDB0006866
     RDKit          3D
2-Methyl-1-hydroxypropyl-ThPP
 58 59  0  0  0  0  0  0  0  0999 V2000
   -4.4413    5.0091   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    3.8104   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    3.6835    0.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    2.5934    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.5688    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    0.5559    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.4256    0.8666 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4532   -1.7187    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.4116    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.6159    1.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -3.0667   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -4.1195   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -3.3408   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -2.4049    0.2073 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.0444    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.7162   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -0.4117    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    0.2569    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.3701   -0.1387 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4825    0.2269   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.0466   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.0883    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    1.4225    0.7155 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3867    1.9080    1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    2.4745    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    1.2950   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.0670    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    1.3833    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    1.7177   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.7073   -1.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    2.8212   -1.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    5.8581   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    4.6722   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    5.3989   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    2.5104    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.1152    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.2005    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -3.2605    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -1.5812    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -2.1966   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -4.7148   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -3.7633   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -4.8125   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.3882   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -4.0267   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -3.8021   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.8309   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.2296   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    0.1943    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -1.2968    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.6183    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    2.6298   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    0.4185   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    2.0905    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.5138    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.7084   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.0390   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.5853   -1.8042 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
  9 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 15 27  2  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 27  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 30 57  1  0
 30 58  1  0
M  CHG  1   7   1
M  END

 
  Mrv0541 02231220542D          
 
 31 32  0  0  0  0            999 V2000
   18.9913  -13.6159    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3704  -12.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5736  -14.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744  -13.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1836  -13.0162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9981  -12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3077  -13.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4805  -15.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5611  -13.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781  -12.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4530  -11.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0417  -14.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5611  -14.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8374  -13.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7344  -13.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8374  -14.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744  -14.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275  -13.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4684  -14.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275  -14.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1611  -13.6917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4141  -14.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8950  -14.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4127  -14.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5878  -13.6227    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.3184  -13.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8394  -14.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1611  -12.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5878  -12.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8059  -11.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7248  -12.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5  7  1  0  0  0  0
 18 20  1  0  0  0  0
 21 28  2  0  0  0  0
 25 29  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
HMDB0006866

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1

> <INCHI_KEY>
SSYCSHKTIOHFEZ-UHFFFAOYSA-O

> <FORMULA>
C16H27N4O8P2S

> <MOLECULAR_WEIGHT>
497.42

> <EXACT_MASS>
497.102482574

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15230293114812

> <JCHEM_BIOAVAILABILITY>
1

> <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(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-6.04769278226597

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1978436606439984

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7783050504179663

> <JCHEM_PKA_STRONGEST_BASIC>
5.531111660504906

> <JCHEM_POLAR_SURFACE_AREA>
189.2

> <JCHEM_REFRACTIVITY>
125.57509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006866
     RDKit          3D
2-Methyl-1-hydroxypropyl-ThPP
 58 59  0  0  0  0  0  0  0  0999 V2000
   -4.4413    5.0091   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    3.8104   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    3.6835    0.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    2.5934    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.5688    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    0.5559    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.4256    0.8666 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4532   -1.7187    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.4116    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.6159    1.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -3.0667   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -4.1195   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -3.3408   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -2.4049    0.2073 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.0444    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.7162   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -0.4117    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    0.2569    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.3701   -0.1387 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4825    0.2269   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.0466   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.0883    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    1.4225    0.7155 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3867    1.9080    1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    2.4745    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    1.2950   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.0670    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    1.3833    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    1.7177   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.7073   -1.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    2.8212   -1.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    5.8581   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    4.6722   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    5.3989   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    2.5104    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.1152    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.2005    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -3.2605    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -1.5812    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -2.1966   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -4.7148   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -3.7633   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -4.8125   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.3882   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -4.0267   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -3.8021   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.8309   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.2296   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    0.1943    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -1.2968    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.6183    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    2.6298   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    0.4185   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    2.0905    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.5138    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.7084   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.0390   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.5853   -1.8042 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
  9 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 15 27  2  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 27  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 30 57  1  0
 30 58  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      35.450 -25.416   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0      36.158 -24.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.537 -26.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.112 -24.651   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      37.676 -24.297   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      35.463 -22.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.908 -25.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.364 -28.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.781 -25.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.932 -22.580   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.312 -21.383   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.278 -26.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.781 -26.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.430 -24.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.571 -25.687   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      31.430 -27.764   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      34.112 -27.745   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      30.105 -25.423   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      41.941 -26.394   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      30.105 -26.973   0.000  0.00  0.00           C+0
HETATM   21  P   UNK     0      43.234 -25.558   0.000  0.00  0.00           P+0
HETATM   22  C   UNK     0      28.773 -27.745   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      44.604 -26.265   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      43.704 -27.102   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      45.897 -25.429   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      47.261 -26.131   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      46.367 -26.973   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      43.234 -24.016   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      45.897 -23.888   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      33.238 -21.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.086 -23.865   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2    7                                                       
CONECT    6    2   10   11                                                  
CONECT    7    3   12    5                                                  
CONECT    8    3                                                            
CONECT    9    4   13   14                                                  
CONECT   10    6   30   31                                                  
CONECT   11    6                                                            
CONECT   12    7   15                                                       
CONECT   13    9   16   17                                                  
CONECT   14    9   18                                                       
CONECT   15   12   19                                                       
CONECT   16   13   20                                                       
CONECT   17   13                                                            
CONECT   18   14   20                                                       
CONECT   19   15   21                                                       
CONECT   20   16   22   18                                                  
CONECT   21   19   23   24   28                                             
CONECT   22   20                                                            
CONECT   23   21   25                                                       
CONECT   24   21                                                            
CONECT   25   23   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21                                                            
CONECT   29   25                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0006866
HETATM    1  C1  UNL     1      -4.441   5.009  -1.327  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.849   3.810  -0.654  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.853   3.684   0.652  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.313   2.593   1.259  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.720   1.569   0.502  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.091   0.556   1.358  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.179  -0.426   0.867  1.00  0.00           N1+
HETATM    8  C6  UNL     1      -1.453  -1.719   0.689  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.758  -2.412   0.800  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.819  -1.616   1.181  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.002  -3.067  -0.549  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.013  -4.119  -0.917  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.432  -3.341  -0.859  1.00  0.00           C  
HETATM   14  S1  UNL     1       0.014  -2.405   0.207  1.00  0.00           S  
HETATM   15  C11 UNL     1       0.992  -1.044   0.217  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.328  -0.716  -0.137  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.430  -0.412   0.868  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.370   0.257   0.002  1.00  0.00           O  
HETATM   19  P1  UNL     1       5.838  -0.370  -0.139  1.00  0.00           P  
HETATM   20  O3  UNL     1       6.482   0.227  -1.467  1.00  0.00           O  
HETATM   21  O4  UNL     1       5.753  -2.047  -0.563  1.00  0.00           O  
HETATM   22  O5  UNL     1       6.943  -0.088   1.047  1.00  0.00           O  
HETATM   23  P2  UNL     1       7.686   1.422   0.715  1.00  0.00           P  
HETATM   24  O6  UNL     1       8.387   1.908   1.924  1.00  0.00           O  
HETATM   25  O7  UNL     1       6.358   2.474   0.399  1.00  0.00           O  
HETATM   26  O8  UNL     1       8.660   1.295  -0.635  1.00  0.00           O  
HETATM   27  C14 UNL     1       0.060  -0.067   0.625  1.00  0.00           C  
HETATM   28  C15 UNL     1       0.513   1.383   0.604  1.00  0.00           C  
HETATM   29  C16 UNL     1      -2.722   1.718  -0.797  1.00  0.00           C  
HETATM   30  N3  UNL     1      -2.203   0.707  -1.613  1.00  0.00           N  
HETATM   31  N4  UNL     1      -3.283   2.821  -1.368  1.00  0.00           N  
HETATM   32  H1  UNL     1      -4.556   5.858  -0.595  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.417   4.672  -1.687  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.914   5.399  -2.169  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.357   2.510   2.330  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.841   0.115   2.025  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.531   1.200   2.155  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.722  -3.260   1.545  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.503  -1.581   0.475  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.741  -2.197  -1.282  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.707  -4.715  -0.072  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.151  -3.763  -1.520  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.552  -4.812  -1.646  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.940  -2.388  -1.241  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.462  -4.027  -1.726  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.011  -3.802  -0.045  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.742  -1.831  -0.493  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.509  -0.230  -1.171  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.173   0.194   1.693  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.980  -1.297   1.241  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.563  -2.618   0.219  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.362   2.630  -0.564  1.00  0.00           H  
HETATM   53  H22 UNL     1       8.645   0.419  -1.088  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.074   2.090   1.214  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.580   1.514   0.687  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.322   1.708  -0.502  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.875   0.039  -2.086  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.207   0.585  -1.804  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   31
CONECT    3    4
CONECT    4    5    5   35
CONECT    5    6   29
CONECT    6    7   36   37
CONECT    7    8    8   27
CONECT    8    9   14
CONECT    9   10   11   38
CONECT   10   39
CONECT   11   12   13   40
CONECT   12   41   42   43
CONECT   13   44   45   46
CONECT   14   15
CONECT   15   16   27   27
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   51
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   52
CONECT   26   53
CONECT   27   28
CONECT   28   54   55   56
CONECT   29   30   31   31
CONECT   30   57   58
END

HMDB0006866
     RDKit          3D
2-Methyl-1-hydroxypropyl-ThPP
 58 59  0  0  0  0  0  0  0  0999 V2000
   -4.4413    5.0091   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    3.8104   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    3.6835    0.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    2.5934    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.5688    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    0.5559    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.4256    0.8666 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4532   -1.7187    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.4116    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.6159    1.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -3.0667   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -4.1195   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -3.3408   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -2.4049    0.2073 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.0444    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.7162   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -0.4117    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    0.2569    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.3701   -0.1387 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4825    0.2269   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.0466   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.0883    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    1.4225    0.7155 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3867    1.9080    1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    2.4745    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    1.2950   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.0670    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    1.3833    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    1.7177   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.7073   -1.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    2.8212   -1.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    5.8581   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    4.6722   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    5.3989   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    2.5104    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.1152    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.2005    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -3.2605    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -1.5812    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -2.1966   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -4.7148   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -3.7633   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -4.8125   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.3882   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -4.0267   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -3.8021   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.8309   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.2296   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    0.1943    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -1.2968    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.6183    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    2.6298   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    0.4185   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    2.0905    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.5138    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.7084   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.0390   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.5853   -1.8042 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
  9 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 15 27  2  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 27  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 30 57  1  0
 30 58  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-2-methylpropyl-thiamine diphosphate	ChEBI
1-Hydroxy-2-methylpropyl-thiamine pyrophosphate	ChEBI
2-Methyl-1-hydroxypropyl-thiamine diphosphate	ChEBI
2-Methyl-1-hydroxypropyl-thiamine pyrophosphate	ChEBI
2-Methyl-1-hydroxypropyl-TPP	ChEBI
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium	ChEBI
1-Hydroxy-2-methylpropyl-thiamine diphosphoric acid	Generator
1-Hydroxy-2-methylpropyl-thiamine pyrophosphoric acid	Generator
2-Methyl-1-hydroxypropyl-thiamine diphosphoric acid	Generator
2-Methyl-1-hydroxypropyl-thiamine pyrophosphoric acid	Generator
2-Methyl-1-hydroxypropyl-THPP	ChEBI

Chemical Formula

C₁₆H₂₇N₄O₈P₂S

Average Molecular Weight

497.42

Monoisotopic Molecular Weight

497.102482574

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

InChI Identifier

InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1

InChI Key

SSYCSHKTIOHFEZ-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
Organic pyrophosphate
2,4,5-trisubstituted 1,3-thiazole
Aminopyrimidine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Azole
Thiazole
Secondary alcohol
Azacycle
Hydrocarbon derivative
Amine
Organic oxide
Primary amine
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic alcohol
Organic oxygen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thiamine phosphate (CHEBI:48522 )
aminopyrimidine (CHEBI:48522 )
1,3-thiazolium cation (CHEBI:48522 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	5.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.58 m³·mol⁻¹	ChemAxon
Polarizability	46.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.158	31661259
DarkChem	[M-H]-	207.556	31661259
DeepCCS	[M+H]+	192.013	30932474
DeepCCS	[M-H]-	189.617	30932474
DeepCCS	[M-2H]-	222.501	30932474
DeepCCS	[M+Na]+	197.925	30932474
AllCCS	[M+H]+	205.4	32859911
AllCCS	[M+H-H2O]+	203.8	32859911
AllCCS	[M+NH4]+	206.9	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	200.8	32859911
AllCCS	[M+HCOO]-	202.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.39 minutes	32390414
Predicted by Siyang on May 30, 2022	9.3288 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.94 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	492.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	449.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	173.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	71.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	313.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	333.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	814.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	577.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	116.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	651.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	495.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	375.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	504.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1-hydroxypropyl-ThPP	CC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1	4674.6	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP	CC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1	3081.4	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP	CC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1	3948.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1-hydroxypropyl-ThPP,1TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1	3889.6	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,1TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	3900.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,1TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	3884.0	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,1TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	3909.1	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	3825.4	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	3380.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	5670.5	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	3813.2	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	3361.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	5676.9	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	3842.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	3355.7	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	5718.8	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	3819.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	3453.2	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	5475.6	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	3836.1	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	3445.0	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	5453.3	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	3817.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	3437.2	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	5542.4	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3820.2	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3427.3	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5506.8	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3856.2	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3507.4	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5691.5	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	3788.6	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	3392.9	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	5290.4	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #10	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3793.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #10	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3541.5	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #10	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5219.4	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	3818.2	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	3419.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	5203.1	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	3784.6	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	3375.5	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	5326.6	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3803.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3405.2	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5263.9	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3805.8	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3463.2	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5398.7	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	3778.2	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	3464.5	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	5131.1	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3795.6	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3491.4	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5029.9	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3806.6	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3556.4	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5155.9	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #9	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3792.8	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #9	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3479.7	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #9	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5059.6	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	3776.7	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	3396.8	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	4968.3	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3814.8	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3448.1	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4784.9	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3814.0	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3493.7	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4870.0	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3815.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	3433.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4792.3	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3794.4	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3485.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4945.4	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	3800.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	3518.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	4608.5	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	3794.0	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	3569.2	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	4755.4	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	3793.0	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	3558.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	4763.7	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	3834.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	3474.4	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	4364.8	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	3825.1	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	3518.8	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	4484.9	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	3827.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	3504.0	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=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	4483.8	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	3810.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	3588.7	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=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	4337.4	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,1TBDMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1	4123.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,1TBDMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	4108.2	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,1TBDMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	4091.4	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,1TBDMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	4107.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	4224.6	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	3693.5	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	5758.7	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	4211.7	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	3686.3	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	5762.0	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	4241.7	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	3689.9	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	5738.0	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	4199.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	3752.3	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	5582.6	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	4225.0	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	3755.8	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	5546.1	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	4203.9	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	3735.7	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	5653.6	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	4199.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	3749.5	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	5594.7	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4231.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3837.2	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5680.7	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	4336.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	3820.1	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #1	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	5384.0	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #10	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4340.2	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #10	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3995.2	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #10	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5325.9	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	4367.0	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	3867.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #2	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	5309.5	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	4339.5	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	3803.8	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #3	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	5426.5	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	4354.8	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	3862.6	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #4	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	5366.1	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4352.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3929.4	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #5	CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5442.1	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	4308.2	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	3866.9	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #6	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1	5245.6	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	4334.3	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	3931.4	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #7	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	5175.0	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4356.6	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3999.3	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #8	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5271.1	Standard polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #9	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	4335.7	Semi standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #9	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	3919.5	Standard non polar	33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #9	CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N1	5213.4	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Valine, leucine and isoleucine degradation	Not Available
Beta-Ketothiolase Deficiency		Not Available
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency		Not Available
Propionic Acidemia		Not Available
3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024122

KNApSAcK ID

Not Available

Chemspider ID

26333171

KEGG Compound ID

C15976

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724626

PDB ID

Not Available

ChEBI ID

48522

Food Biomarker Ontology

Not Available

VMH ID

2M1HPTPP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial

General function:: Involved in catalytic activity
Specific function:: The branched-chain alpha-keto dehydrogenase complex catalyzes the overall conversion of alpha-keto acids to acyl-CoA and CO(2). It contains multiple copies of three enzymatic components: branched-chain alpha-keto acid decarboxylase (E1), lipoamide acyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:: BCKDHB
Uniprot ID:: P21953
Molecular weight:: 43122.065

Reactions

alpha-Ketoisovaleric acid + Thiamine pyrophosphate → 2-Methyl-1-hydroxypropyl-ThPP + Carbon dioxide	details
2-Methyl-1-hydroxypropyl-ThPP + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine + Thiamine pyrophosphate	details

Enzyme Details

2. 2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Specific function:: The branched-chain alpha-keto dehydrogenase complex catalyzes the overall conversion of alpha-keto acids to acyl-CoA and CO(2). It contains multiple copies of three enzymatic components: branched-chain alpha-keto acid decarboxylase (E1), lipoamide acyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:: BCKDHA
Uniprot ID:: P12694
Molecular weight:: 50470.58

Reactions

alpha-Ketoisovaleric acid + Thiamine pyrophosphate → 2-Methyl-1-hydroxypropyl-ThPP + Carbon dioxide	details
2-Methyl-1-hydroxypropyl-ThPP + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine + Thiamine pyrophosphate	details

Showing metabocard for 2-Methyl-1-hydroxypropyl-ThPP (HMDB0006866)

MOL for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

3D MOL for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

3D SDF for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

3D-SDF for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

PDB for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

3D PDB for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

SMILES for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

INCHI for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

Structure for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

3D Structure for HMDB0006866 (2-Methyl-1-hydroxypropyl-ThPP)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Reactions

Reactions