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Showing metabocard for 1,2,2-Trimethylpropyl dimethylphosphinate (HMDB0244104)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:17:41 UTC
Update Date2021-09-26 22:51:36 UTC
HMDB IDHMDB0244104
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,2-Trimethylpropyl dimethylphosphinate
Description1,2,2-Trimethylpropyl dimethylphosphinate, also known as PDMPA or pinacolyl dimethylphosphinate, belongs to the class of organic compounds known as phosphinic acid esters. Phosphinic acid esters are compounds containing a phosphinic acid ester group. Based on a literature review very few articles have been published on 1,2,2-Trimethylpropyl dimethylphosphinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,2-trimethylpropyl dimethylphosphinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,2-Trimethylpropyl dimethylphosphinate 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 HMDB0244104 (1,2,2-Trimethylpropyl dimethylphosphinate)


  Mrv1652309102123172D          

 11 10  0  0  0  0            999 V2000
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  8 11  1  0  0  0  0
M  END
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3D MOL for HMDB0244104 (1,2,2-Trimethylpropyl dimethylphosphinate)

HMDB0244104
     RDKit          3D
1,2,2-Trimethylpropyl dimethylphosphinate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.8162   -1.6210    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -0.3853    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.5424   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.4871    0.3159 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5440    1.4887   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.5438    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    1.4261    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.0227   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.2613   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    0.3155    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -1.0337   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.3530    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -2.0543    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.4213    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    0.4352    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    2.3933   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.8715   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    1.8072   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.8220   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -0.0252    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -1.4984    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    0.9791   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    1.7862   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.9432   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.7356    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.6882    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    0.9629    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -0.5594   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.7813   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -1.5864   -1.0141 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
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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3D SDF for HMDB0244104 (1,2,2-Trimethylpropyl dimethylphosphinate)


  Mrv1652309102123172D          

 11 10  0  0  0  0            999 V2000
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244104

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OP(C)(C)=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O2P/c1-7(8(2,3)4)10-11(5,6)9/h7H,1-6H3

> <INCHI_KEY>
YETUOGDVNMBLAI-UHFFFAOYSA-N

> <FORMULA>
C8H19O2P

> <MOLECULAR_WEIGHT>
178.212

> <EXACT_MASS>
178.11226685

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.2560786897009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-dimethylbutan-2-yl dimethylphosphinate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.3192925446666668

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.712822650357244

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.142300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethylbutan-2-yl dimethylphosphinate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244104 (1,2,2-Trimethylpropyl dimethylphosphinate)

HMDB0244104
     RDKit          3D
1,2,2-Trimethylpropyl dimethylphosphinate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.8162   -1.6210    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -0.3853    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.5424   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.4871    0.3159 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5440    1.4887   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.5438    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    1.4261    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.0227   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.2613   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    0.3155    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -1.0337   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.3530    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -2.0543    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.4213    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    0.4352    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    2.3933   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.8715   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    1.8072   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.8220   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -0.0252    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -1.4984    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    0.9791   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    1.7862   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.9432   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.7356    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.6882    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    0.9629    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -0.5594   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.7813   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -1.5864   -1.0141 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
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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PDB for HMDB0244104 (1,2,2-Trimethylpropyl dimethylphosphinate)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.746  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0244104 (1,2,2-Trimethylpropyl dimethylphosphinate)

COMPND    HMDB0244104
HETATM    1  C1  UNL     1      -0.816  -1.621   1.390  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.405  -0.385   0.624  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.751  -0.542  -0.089  1.00  0.00           O  
HETATM    4  P1  UNL     1       1.987   0.487   0.316  1.00  0.00           P  
HETATM    5  C3  UNL     1       2.544   1.489  -1.107  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.414  -0.544   0.836  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.680   1.426   1.434  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.535   0.023  -0.296  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.073   1.261  -1.037  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.738   0.315   0.577  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.913  -1.034  -1.271  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.648  -1.353   2.072  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.007  -2.054   1.983  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.201  -2.421   0.728  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.267   0.435   1.358  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.940   2.393  -1.239  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.530   0.872  -2.044  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.599   1.807  -0.978  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.024  -0.822  -0.058  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.035  -0.025   1.575  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.068  -1.498   1.288  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.438   0.979  -1.892  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.962   1.786  -1.484  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.507   1.943  -0.380  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.369   0.736   1.522  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.185  -0.688   0.821  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.482   0.963   0.075  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.099  -0.559  -2.257  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.091  -1.781  -1.452  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.835  -1.586  -1.014  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    8   15
CONECT    3    4
CONECT    4    5    6    7    7
CONECT    5   16   17   18
CONECT    6   19   20   21
CONECT    8    9   10   11
CONECT    9   22   23   24
CONECT   10   25   26   27
CONECT   11   28   29   30
END
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SMILES for HMDB0244104 (1,2,2-Trimethylpropyl dimethylphosphinate)

CC(OP(C)(C)=O)C(C)(C)C
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INCHI for HMDB0244104 (1,2,2-Trimethylpropyl dimethylphosphinate)

InChI=1S/C8H19O2P/c1-7(8(2,3)4)10-11(5,6)9/h7H,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2,2-Trimethylpropyl dimethylphosphinic acidGenerator
PDMPAHMDB
Pinacolyl dimethylphosphinateHMDB
Chemical FormulaC8H19O2P
Average Molecular Weight178.212
Monoisotopic Molecular Weight178.11226685
IUPAC Name3,3-dimethylbutan-2-yl dimethylphosphinate
Traditional Name3,3-dimethylbutan-2-yl dimethylphosphinate
CAS Registry NumberNot Available
SMILES
CC(OP(C)(C)=O)C(C)(C)C
InChI Identifier
InChI=1S/C8H19O2P/c1-7(8(2,3)4)10-11(5,6)9/h7H,1-6H3
InChI KeyYETUOGDVNMBLAI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphinic acid esters. Phosphinic acid esters are compounds containing a phosphinic acid ester group.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganophosphinic acids and derivatives
Sub ClassPhosphinic acid esters
Direct ParentPhosphinic acid esters
Alternative Parents
Substituents
  • Phosphinic acid ester
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.66ALOGPS
logP1.32ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.14 m³·mol⁻¹ChemAxon
Polarizability19.26 ųChemAxon
Number of Rings0ChemAxon
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+H]+137.88430932474
DeepCCS[M-H]-135.20830932474
DeepCCS[M-2H]-171.04930932474
DeepCCS[M+Na]+145.78230932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+134.332859911
AllCCS[M+NH4]+141.132859911
AllCCS[M+Na]+142.132859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-146.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.4.52 minutes32390414
Predicted by Siyang on May 30, 202214.7516 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.45 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2725.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid841.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid310.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid573.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid490.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid998.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1021.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)259.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1720.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid697.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1952.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid722.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid564.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate701.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA579.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water56.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,2-Trimethylpropyl dimethylphosphinateCC(OP(C)(C)=O)C(C)(C)C1492.4Standard polar33892256
1,2,2-Trimethylpropyl dimethylphosphinateCC(OP(C)(C)=O)C(C)(C)C1077.7Standard non polar33892256
1,2,2-Trimethylpropyl dimethylphosphinateCC(OP(C)(C)=O)C(C)(C)C1132.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-663ccd6ac9345681e9e02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 10V, Positive-QTOFsplash10-052s-9100000000-adb26b4992932d0e19cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 20V, Positive-QTOFsplash10-004i-9000000000-d13f3d89f50a528154212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 40V, Positive-QTOFsplash10-08i0-9000000000-9427e447103f9f44c38c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 10V, Negative-QTOFsplash10-004l-4900000000-eff1fa7071182e19ecd22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 20V, Negative-QTOFsplash10-004i-9000000000-0b95a7a2c33e05e42b1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 40V, Negative-QTOFsplash10-004i-9000000000-7e3a29e35cc45556e7392021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID106451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119152
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 ]