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Showing metabocard for Tert-Butylbicyclophosphorothionate (HMDB0258754)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:29:00 UTC
Update Date2021-09-26 23:15:53 UTC
HMDB IDHMDB0258754
Secondary Accession NumbersNone
Metabolite Identification
Common NameTert-Butylbicyclophosphorothionate
Description4-tert-butyl-2,6,7-trioxa-1λ⁵-phosphabicyclo[2.2.2]octane-1-thione, also known as tert-butylbicyclophosphorothioic acid or TBPS, belongs to the class of organic compounds known as thiophosphate triesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly three R-groups are organyl groups. Based on a literature review very few articles have been published on 4-tert-butyl-2,6,7-trioxa-1λ⁵-phosphabicyclo[2.2.2]octane-1-thione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tert-butylbicyclophosphorothionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tert-Butylbicyclophosphorothionate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258754 (Tert-Butylbicyclophosphorothionate)


  Mrv1652309112122292D          

 13 14  0  0  0  0            999 V2000
    0.8106   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.4041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.2291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258754 (Tert-Butylbicyclophosphorothionate)

HMDB0258754
     RDKit          3D
Tert-Butylbicyclophosphorothionate
 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.5521    0.1317    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -0.0144    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.0899   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -1.2827   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -0.0098   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    1.3081    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.2322    0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.0536   -0.1104 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7016   -0.0951   -0.1458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -1.4636    0.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.1367    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.0186   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -0.0760   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.1954    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -0.5412    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.1523    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.8331   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.1279   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    2.0712   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -1.0780   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -2.1477    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -1.4870   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.5026    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    2.1372   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.7735    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.0611    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.0161   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    0.8271   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 11  5  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
M  END
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3D SDF for HMDB0258754 (Tert-Butylbicyclophosphorothionate)


  Mrv1652309112122292D          

 13 14  0  0  0  0            999 V2000
    0.8106   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.4041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.2291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258754

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C12COP(=S)(OC1)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3

> <INCHI_KEY>
VTBHBNXGFPTBJL-UHFFFAOYSA-N

> <FORMULA>
C8H15O3PS

> <MOLECULAR_WEIGHT>
222.24

> <EXACT_MASS>
222.047952515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.62332355589831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-1-thione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.1331986609999998

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
54.883500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-1-thione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258754 (Tert-Butylbicyclophosphorothionate)

HMDB0258754
     RDKit          3D
Tert-Butylbicyclophosphorothionate
 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.5521    0.1317    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -0.0144    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.0899   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -1.2827   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -0.0098   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    1.3081    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.2322    0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.0536   -0.1104 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7016   -0.0951   -0.1458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -1.4636    0.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.1367    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.0186   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -0.0760   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.1954    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -0.5412    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.1523    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.8331   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.1279   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    2.0712   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -1.0780   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -2.1477    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -1.4870   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.5026    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    2.1372   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.7735    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.0611    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.0161   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    0.8271   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 11  5  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
M  END
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PDB for HMDB0258754 (Tert-Butylbicyclophosphorothionate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.513  -3.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.513  -1.999   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.053  -1.999   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.027  -1.999   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.513  -0.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.180   0.311   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.180   1.851   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       1.513   2.621   0.000  0.00  0.00           P+0
HETATM    9  S   UNK     0       1.513   4.161   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       2.847   1.851   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.847   0.311   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.770   1.594   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.770   0.568   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   11   13                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    8   13                                                       
CONECT   13   12    5                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0258754 (Tert-Butylbicyclophosphorothionate)

COMPND    HMDB0258754
HETATM    1  C1  UNL     1      -1.552   0.132   1.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.010  -0.014   0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.632   1.090  -0.803  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.619  -1.283  -0.521  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.491  -0.010  -0.024  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.011   1.308   0.534  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.391   1.232   0.815  1.00  0.00           O  
HETATM    8  P1  UNL     1       3.008  -0.054  -0.110  1.00  0.00           P  
HETATM    9  S1  UNL     1       4.702  -0.095  -0.146  1.00  0.00           S  
HETATM   10  O2  UNL     1       2.327  -1.464   0.584  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.991  -1.137   0.823  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.293   0.019  -1.638  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.908  -0.076  -1.462  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.612  -0.195   1.450  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.027  -0.541   2.163  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.516   1.152   1.832  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.585   0.833  -1.887  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.710   1.128  -0.539  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.209   2.071  -0.613  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.731  -1.078  -0.562  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.523  -2.148   0.157  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.330  -1.487  -1.557  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.513   1.503   1.499  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.917   2.137  -0.189  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.981  -0.773   1.887  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.418  -2.061   0.764  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.607  -1.016  -1.968  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.498   0.827  -1.963  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    5
CONECT    3   17   18   19
CONECT    4   20   21   22
CONECT    5    6   11   13
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9    9   10   12
CONECT   10   11
CONECT   11   25   26
CONECT   12   13
CONECT   13   27   28
END
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SMILES for HMDB0258754 (Tert-Butylbicyclophosphorothionate)

CC(C)(C)C12COP(=S)(OC1)OC2
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INCHI for HMDB0258754 (Tert-Butylbicyclophosphorothionate)

InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3
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Synonyms
ValueSource
Tert-butylbicyclophosphorothioic acidKegg
TBPSKegg
Tert-butylbicyclophosphorothioateGenerator
Tert-butylbicyclophosphorothionic acidGenerator
t-ButylbicyclophosphorothionateMeSH
Tert-BBCPMeSH
Chemical FormulaC8H15O3PS
Average Molecular Weight222.24
Monoisotopic Molecular Weight222.047952515
IUPAC Name4-tert-butyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-1-thione
Traditional Name4-tert-butyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-1-thione
CAS Registry NumberNot Available
SMILES
CC(C)(C)C12COP(=S)(OC1)OC2
InChI Identifier
InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3
InChI KeyVTBHBNXGFPTBJL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophosphate triesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly three R-groups are organyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentThiophosphate triesters
Alternative Parents
Substituents
  • Thiophosphate triester
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.74ALOGPS
logP2.13ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.88 m³·mol⁻¹ChemAxon
Polarizability21.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-176.4630932474
DeepCCS[M+Na]+151.61430932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-148.332859911
AllCCS[M+Na-2H]-149.132859911
AllCCS[M+HCOO]-150.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tert-ButylbicyclophosphorothionateCC(C)(C)C12COP(=S)(OC1)OC22231.3Standard polar33892256
Tert-ButylbicyclophosphorothionateCC(C)(C)C12COP(=S)(OC1)OC21574.6Standard non polar33892256
Tert-ButylbicyclophosphorothionateCC(C)(C)C12COP(=S)(OC1)OC21982.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tert-Butylbicyclophosphorothionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-7920000000-b4ace3be6c68eaee730d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tert-Butylbicyclophosphorothionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID94586
KEGG Compound IDC19930
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]