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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-08 15:45:36 UTC

Update Date

2021-09-14 15:45:00 UTC

HMDB ID

HMDB0012310

Secondary Accession Numbers

HMDB12310

Metabolite Identification

Common Name

2-Methyl-1-hydroxybutyl-ThPP

Description

2-Methyl-1-hydroxybutyl-ThPP 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. 2-Methyl-1-hydroxybutyl-ThPP exists in all living organisms, ranging from bacteria to humans. 2-Methyl-1-hydroxybutyl-ThPP has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-methyl-1-hydroxybutyl-THPP a potential biomarker for the consumption of these foods. 2-Methyl-1-hydroxybutyl-ThPP is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2-Methyl-1-hydroxybutyl-ThPP.

Structure

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

  Mrv0541 02241203552D          

 32 33  0  0  1  0            999 V2000
    5.4878   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -5.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -3.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -5.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -4.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167   -3.9430    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2225   -4.2206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -4.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -4.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455   -5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016   -6.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220   -6.6149    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9425   -6.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083   -5.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358   -7.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781   -7.4548    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5244   -7.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318   -7.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   -8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -2.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -2.2484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4004   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 10  2  0  0  0  0
 10 14  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 12 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  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 30 32  1  0  0  0  0
M  CHG  1  10   1
M  END

HMDB0012310
     RDKit          3D
2-Methyl-1-hydroxybutyl-ThPP
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.6807   -4.9158    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -3.8166   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.5701   -0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5947   -2.7281   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.3600   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -1.7228   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -1.1502    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -2.1927    0.2616 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.3429    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.7158    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.9050    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -0.9906    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0355    0.0094 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8348    1.0378    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -0.9914    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    0.7511   -1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.5357   -1.8696 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7264    2.9721   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.5221   -0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    0.6741   -3.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.2811    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.7192    2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -0.1952    0.9647 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2325    0.9131    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    2.1908    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    3.2139    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    4.4321    1.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    4.7224   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    6.0931   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    3.7690   -1.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.5119   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.6340   -1.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -4.5356    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -5.1711   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -5.8016    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -4.1082   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -3.6759    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.2904    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.4301   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -3.0505   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -1.7282   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.4858   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -2.0670   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.7794    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.6030    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -1.3164    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    0.1629    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.8633   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245    2.4247   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    0.0811   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.2643    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    1.5497    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.0300    3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.9882    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.6148    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    3.0804    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    6.8581   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    6.1727   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    6.3011   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.9613   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.6387   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
  9 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 23  7  2  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 32 60  1  0
 32 61  1  0
M  CHG  1  23   1
M  END

  Mrv0541 02241203552D          

 32 33  0  0  1  0            999 V2000
    5.4878   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -5.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -3.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -5.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -4.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167   -3.9430    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2225   -4.2206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -4.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -4.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455   -5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016   -6.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220   -6.6149    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9425   -6.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083   -5.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358   -7.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781   -7.4548    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5244   -7.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318   -7.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   -8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -2.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -2.2484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4004   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 10  2  0  0  0  0
 10 14  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 12 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  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 30 32  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
HMDB0012310

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t10-,15?/m0/s1

> <INCHI_KEY>
CUBSXOWPMAOFDG-MYHCZTBNSA-O

> <FORMULA>
C17H29N4O8P2S

> <MOLECULAR_WEIGHT>
511.447

> <EXACT_MASS>
511.118132638

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10778367141567

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-5.603848042497346

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1978436598281634

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7783050503632278

> <JCHEM_PKA_STRONGEST_BASIC>
5.531111480062937

> <JCHEM_POLAR_SURFACE_AREA>
189.2

> <JCHEM_REFRACTIVITY>
130.17609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012310
     RDKit          3D
2-Methyl-1-hydroxybutyl-ThPP
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.6807   -4.9158    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -3.8166   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.5701   -0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5947   -2.7281   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.3600   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -1.7228   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -1.1502    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -2.1927    0.2616 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.3429    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.7158    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.9050    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -0.9906    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0355    0.0094 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8348    1.0378    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -0.9914    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    0.7511   -1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.5357   -1.8696 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7264    2.9721   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.5221   -0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    0.6741   -3.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.2811    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.7192    2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -0.1952    0.9647 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2325    0.9131    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    2.1908    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    3.2139    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    4.4321    1.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    4.7224   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    6.0931   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    3.7690   -1.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.5119   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.6340   -1.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -4.5356    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -5.1711   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -5.8016    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -4.1082   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -3.6759    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.2904    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.4301   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -3.0505   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -1.7282   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.4858   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -2.0670   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.7794    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.6030    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -1.3164    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    0.1629    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.8633   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245    2.4247   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    0.0811   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.2643    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    1.5497    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.0300    3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.9882    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.6148    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    3.0804    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    6.8581   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    6.1727   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    6.3011   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.9613   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.6387   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
  9 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 23  7  2  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 32 60  1  0
 32 61  1  0
M  CHG  1  23   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.244  -7.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.244  -8.900   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.910  -6.590   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.910  -9.670   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.576  -7.360   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.576  -8.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.243  -9.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.578  -6.590   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.687  -9.207   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.911  -7.360   0.000  0.00  0.00           N+1
HETATM   11  S   UNK     0      15.349  -7.878   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      14.579  -9.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.318  -6.734   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.072  -8.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.744  -9.217   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.205 -10.619   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.737 -10.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.363 -12.187   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      18.894 -12.348   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      20.426 -12.509   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      19.055 -10.816   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.733 -13.879   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      21.052 -13.916   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      19.646 -14.542   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.459 -13.289   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.679 -15.323   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.638  -5.228   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.103  -4.752   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.494  -4.197   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.814  -2.691   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.029  -4.673   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.670  -1.660   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    4    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
CONECT    8    1   10                                                       
CONECT    9    2                                                            
CONECT   10    8   13   14                                                  
CONECT   11   12   13                                                       
CONECT   12   11   14   16                                                  
CONECT   13   11   10   27                                                  
CONECT   14   10   12   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19   23                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   32                                                       
CONECT   31   29                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0012310
HETATM    1  C1  UNL     1      -3.681  -4.916   0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.685  -3.817  -0.262  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.490  -2.570  -0.405  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.595  -2.728  -1.446  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.657  -1.360  -0.871  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.127  -1.723  -2.104  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.489  -1.150   0.062  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.125  -2.193   0.262  1.00  0.00           S  
HETATM    9  C7  UNL     1       0.653  -1.343   1.499  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.931  -1.716   2.164  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.104  -0.905   1.741  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.380  -0.991   0.373  1.00  0.00           O  
HETATM   13  P1  UNL     1       4.732  -0.036   0.009  1.00  0.00           P  
HETATM   14  O3  UNL     1       4.835   1.038   1.097  1.00  0.00           O  
HETATM   15  O4  UNL     1       6.144  -0.991   0.021  1.00  0.00           O  
HETATM   16  O5  UNL     1       4.545   0.751  -1.473  1.00  0.00           O  
HETATM   17  P2  UNL     1       5.972   1.536  -1.870  1.00  0.00           P  
HETATM   18  O6  UNL     1       5.726   2.972  -2.294  1.00  0.00           O  
HETATM   19  O7  UNL     1       6.993   1.522  -0.532  1.00  0.00           O  
HETATM   20  O8  UNL     1       6.710   0.674  -3.122  1.00  0.00           O  
HETATM   21  C10 UNL     1      -0.180  -0.281   1.703  1.00  0.00           C  
HETATM   22  C11 UNL     1       0.197   0.719   2.790  1.00  0.00           C  
HETATM   23  N1  UNL     1      -1.262  -0.195   0.965  1.00  0.00           N1+
HETATM   24  C12 UNL     1      -2.232   0.913   1.153  1.00  0.00           C  
HETATM   25  C13 UNL     1      -1.812   2.191   0.583  1.00  0.00           C  
HETATM   26  C14 UNL     1      -1.470   3.214   1.486  1.00  0.00           C  
HETATM   27  N2  UNL     1      -1.096   4.432   1.061  1.00  0.00           N  
HETATM   28  C15 UNL     1      -1.034   4.722  -0.243  1.00  0.00           C  
HETATM   29  C16 UNL     1      -0.612   6.093  -0.678  1.00  0.00           C  
HETATM   30  N3  UNL     1      -1.354   3.769  -1.130  1.00  0.00           N  
HETATM   31  C17 UNL     1      -1.741   2.512  -0.728  1.00  0.00           C  
HETATM   32  N4  UNL     1      -2.032   1.634  -1.795  1.00  0.00           N  
HETATM   33  H1  UNL     1      -4.355  -4.536   0.934  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.266  -5.171  -0.745  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.129  -5.802   0.528  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.114  -4.108  -1.147  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.030  -3.676   0.642  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.918  -2.290   0.575  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.362  -3.430  -1.067  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.116  -3.051  -2.385  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.031  -1.728  -1.600  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.307  -0.486  -0.937  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.195  -2.067  -2.015  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.153  -2.779   1.996  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.850  -1.603   3.280  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.993  -1.316   2.275  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.040   0.163   2.036  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.914  -1.863  -0.384  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.224   2.425  -0.201  1.00  0.00           H  
HETATM   50  H18 UNL     1       7.391   0.081  -2.724  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.892   0.264   3.522  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.708   1.550   2.326  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.685   1.030   3.344  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.406   0.988   2.252  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.227   0.615   0.753  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.496   3.080   2.558  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.277   6.858  -0.216  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.632   6.173  -1.776  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.416   6.301  -0.271  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.322   0.961  -2.145  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.963   1.639  -2.256  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4    5   38
CONECT    4   39   40   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8   23   23
CONECT    8    9
CONECT    9   10   21   21
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   48
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   49
CONECT   20   50
CONECT   21   22   23
CONECT   22   51   52   53
CONECT   23   24
CONECT   24   25   54   55
CONECT   25   26   26   31
CONECT   26   27   56
CONECT   27   28   28
CONECT   28   29   30
CONECT   29   57   58   59
CONECT   30   31   31
CONECT   31   32
CONECT   32   60   61
END

HMDB0012310
     RDKit          3D
2-Methyl-1-hydroxybutyl-ThPP
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.6807   -4.9158    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -3.8166   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.5701   -0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5947   -2.7281   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.3600   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -1.7228   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -1.1502    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -2.1927    0.2616 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.3429    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.7158    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.9050    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -0.9906    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0355    0.0094 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8348    1.0378    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -0.9914    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    0.7511   -1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.5357   -1.8696 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7264    2.9721   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.5221   -0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    0.6741   -3.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.2811    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.7192    2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -0.1952    0.9647 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2325    0.9131    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    2.1908    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    3.2139    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    4.4321    1.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    4.7224   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    6.0931   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    3.7690   -1.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.5119   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.6340   -1.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -4.5356    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -5.1711   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -5.8016    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -4.1082   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -3.6759    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.2904    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.4301   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -3.0505   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -1.7282   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.4858   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -2.0670   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.7794    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.6030    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -1.3164    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    0.1629    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.8633   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245    2.4247   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    0.0811   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.2643    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    1.5497    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.0300    3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.9882    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.6148    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    3.0804    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    6.8581   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    6.1727   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    6.3011   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.9613   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.6387   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
  9 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 23  7  2  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 32 60  1  0
 32 61  1  0
M  CHG  1  23   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methyl-1-hydroxybutyl-TPP	Kegg

Chemical Formula

C₁₇H₂₉N₄O₈P₂S

Average Molecular Weight

511.447

Monoisotopic Molecular Weight

511.118132638

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

InChI Identifier

InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t10-,15?/m0/s1

InChI Key

CUBSXOWPMAOFDG-MYHCZTBNSA-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:80223 )

Ontology

Not Available

Endogenous (HMDB: HMDB0012310)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

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	0.074 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-5.6	ChemAxon
logS	-3.9	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	11	ChemAxon
Refractivity	130.18 m³·mol⁻¹	ChemAxon
Polarizability	48.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.669	31661259
DarkChem	[M-H]-	206.129	31661259
DeepCCS	[M+H]+	191.019	30932474
DeepCCS	[M-H]-	188.623	30932474
DeepCCS	[M-2H]-	221.507	30932474
DeepCCS	[M+Na]+	196.931	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	208.3	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	203.6	32859911
AllCCS	[M+HCOO]-	205.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1-hydroxybutyl-ThPP	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1	4795.3	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1	3165.1	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1	4067.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1-hydroxybutyl-ThPP,1TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3962.9	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,1TMS,isomer #2	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	4004.2	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,1TMS,isomer #3	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3989.0	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,1TMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	4001.5	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3886.4	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3472.3	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	5793.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3879.2	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3456.7	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	5799.4	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3903.9	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3448.6	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	5813.3	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3917.9	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3559.5	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	5584.9	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #5	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3930.1	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #5	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3552.4	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #5	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	5550.6	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3917.5	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3541.7	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	5650.0	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3919.4	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3534.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	5604.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3942.8	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3603.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	5787.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3847.1	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3474.5	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	5416.1	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #10	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3878.2	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #10	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3628.5	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #10	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	5311.9	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3879.8	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3492.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	5303.8	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3843.1	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3455.9	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	5450.6	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3871.3	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3482.2	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	5364.9	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3862.5	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3535.5	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	5498.7	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3863.3	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3554.4	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	5232.8	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3892.5	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3579.3	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	5117.9	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3889.4	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3638.6	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	5246.6	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #9	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3891.5	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #9	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3567.4	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TMS,isomer #9	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	5147.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3830.7	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3461.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	5089.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3876.6	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3511.6	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	4881.7	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3858.9	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	3549.7	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)S1	4965.9	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3875.7	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3495.6	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	4887.3	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3844.0	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	3544.2	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)S1	5045.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3887.1	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3584.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	4678.0	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3866.3	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3640.3	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	4829.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3865.3	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3627.9	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,4TMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	4836.1	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3890.4	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3523.0	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	4461.8	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3871.7	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	3558.9	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)S1	4581.6	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3874.0	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3540.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	4579.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3881.0	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	3632.1	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,5TMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)S1	4398.9	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,1TBDMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	4189.5	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,1TBDMS,isomer #2	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	4208.8	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,1TBDMS,isomer #3	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4194.7	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,1TBDMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	4210.8	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	4286.8	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	3761.9	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	5882.5	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4275.4	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	3758.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	5885.0	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	4308.9	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3762.1	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	5838.8	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4289.8	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	3839.7	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #4	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	5687.4	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #5	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	4323.8	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #5	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	3843.9	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #5	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	5641.4	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	4294.6	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	3819.7	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	5757.6	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4307.4	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	3841.3	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	5689.9	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	4323.4	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3911.1	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,2TBDMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	5778.7	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4402.0	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	3874.7	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #1	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	5502.2	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #10	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4428.5	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #10	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4049.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #10	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	5409.3	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	4437.9	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	3921.3	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #2	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	5406.8	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	4405.6	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	3855.7	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #3	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	5545.0	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4429.2	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	3918.8	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #4	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	5464.3	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	4412.8	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	3974.2	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #5	CC[C@H](C)C(O[Si](C)(C)C(C)(C)C)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O)O)S1	5543.8	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(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)S1	4389.9	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(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)S1	3923.2	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #6	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(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)S1	5339.0	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	4427.1	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	3993.7	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #7	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)S1	5251.9	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	4440.0	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	4052.3	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #8	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)S1	5350.6	Standard polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #9	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	4429.0	Semi standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #9	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	3977.9	Standard non polar	33892256
2-Methyl-1-hydroxybutyl-ThPP,3TBDMS,isomer #9	CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N[Si](C)(C)C(C)(C)C)C(C)=C(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S1	5289.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-hydroxybutyl-ThPP GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8712900000-f3108d54b63e347c0b67	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-hydroxybutyl-ThPP GC-MS (1 TMS) - 70eV, Positive	splash10-014j-7363390000-d6a6714b07935554206f	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxybutyl-ThPP 10V, Positive-QTOF	splash10-01qi-2489740000-8490d324cbf0eca97b7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxybutyl-ThPP 20V, Positive-QTOF	splash10-001s-4309100000-882a7ddd00a4cfbebef3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxybutyl-ThPP 40V, Positive-QTOF	splash10-00dr-3952000000-9ade425d5f54f9ad35c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxybutyl-ThPP 10V, Positive-QTOF	splash10-03di-0000590000-4912e5099e529f06ea5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxybutyl-ThPP 20V, Positive-QTOF	splash10-00aj-0206910000-83949acfb53af2c3a587	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxybutyl-ThPP 40V, Positive-QTOF	splash10-00xr-3597100000-94acdc0dcccdf6506358	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB028932

KNApSAcK ID

Not Available

Chemspider ID

35031876

KEGG Compound ID

C15978

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724627

PDB ID

Not Available

ChEBI ID

80223

Food Biomarker Ontology

Not Available

VMH ID

2M1HBTPP

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

3-Methyl-2-oxovaleric acid + Thiamine pyrophosphate → 2-Methyl-1-hydroxybutyl-ThPP + Carbon dioxide	details
2-Methyl-1-hydroxybutyl-ThPP + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylbutanoyl)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

3-Methyl-2-oxovaleric acid + Thiamine pyrophosphate → 2-Methyl-1-hydroxybutyl-ThPP + Carbon dioxide	details
2-Methyl-1-hydroxybutyl-ThPP + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylbutanoyl)dihydrolipoyllysine + Thiamine pyrophosphate	details

Showing metabocard for 2-Methyl-1-hydroxybutyl-ThPP (HMDB0012310)

MOL for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

3D MOL for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

3D SDF for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

3D-SDF for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

PDB for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

3D PDB for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

SMILES for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

INCHI for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

Structure for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

3D Structure for HMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions