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Showing metabocard for Tributylphosphine oxide (HMDB0259167)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:38:33 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259167
Secondary Accession NumbersNone
Metabolite Identification
Common NameTributylphosphine oxide
DescriptionTributylphosphine oxide, also known as DEF or butifos, belongs to the class of organic compounds known as organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-. Based on a literature review a significant number of articles have been published on Tributylphosphine oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tributylphosphine oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tributylphosphine oxide 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 HMDB0259167 (Tributylphosphine oxide)


  Mrv1652309112123382D          

 14 13  0  0  0  0            999 V2000
   -1.4289    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259167 (Tributylphosphine oxide)

HMDB0259167
     RDKit          3D
TRIBUTYLPHOSPHINE OXIDE
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.8444    0.3008   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -0.1912    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.1564    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.5019   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -0.0981    0.3942 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6054   -0.4508    1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    1.5864    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759    2.5089    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    3.9042    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    4.4262   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.2054   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -2.5813    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -3.4951   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589   -4.8846   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    1.2946   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.4312   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -0.3511   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.3174    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -1.2761    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.1519    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2480    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.6092   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.1758   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    1.6145   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.9827   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    2.5735    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    2.1887    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    3.8962    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    4.5955    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    4.0535   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    5.5354   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    4.1815   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.2712   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.8435   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -2.4980    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -2.9446    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -3.0722   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -3.4738   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -5.3050   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -5.5179   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -4.8967    0.8609 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
M  END
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3D SDF for HMDB0259167 (Tributylphosphine oxide)


  Mrv1652309112123382D          

 14 13  0  0  0  0            999 V2000
   -1.4289    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259167

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCP(=O)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3

> <INCHI_KEY>
MNZAKDODWSQONA-UHFFFAOYSA-N

> <FORMULA>
C12H27OP

> <MOLECULAR_WEIGHT>
218.321

> <EXACT_MASS>
218.179952487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.13888251149981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(dibutylphosphoryl)butane

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
2.245815703666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.502601232741267

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.8512

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tributylphosphine oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259167 (Tributylphosphine oxide)

HMDB0259167
     RDKit          3D
TRIBUTYLPHOSPHINE OXIDE
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.8444    0.3008   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -0.1912    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.1564    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.5019   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -0.0981    0.3942 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6054   -0.4508    1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    1.5864    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759    2.5089    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    3.9042    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    4.4262   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.2054   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -2.5813    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -3.4951   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589   -4.8846   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    1.2946   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.4312   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -0.3511   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.3174    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -1.2761    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.1519    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2480    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.6092   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.1758   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    1.6145   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.9827   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    2.5735    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    2.1887    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    3.8962    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    4.5955    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    4.0535   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    5.5354   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    4.1815   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.2712   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.8435   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -2.4980    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -2.9446    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -3.0722   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -3.4738   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -5.3050   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -5.5179   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -4.8967    0.8609 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
M  END
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PDB for HMDB0259167 (Tributylphosphine oxide)

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      -2.667   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   4.207   0.000  0.00  0.00           C+0
HETATM    5  P   UNK     0      -0.000   2.667   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      -1.540   2.667   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.000   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   0.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0259167 (Tributylphosphine oxide)

COMPND    HMDB0259167
HETATM    1  C1  UNL     1       3.844   0.301  -1.119  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.662  -0.191   0.306  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.263   0.156   0.760  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.233  -0.502  -0.133  1.00  0.00           C  
HETATM    5  P1  UNL     1      -0.454  -0.098   0.394  1.00  0.00           P  
HETATM    6  O1  UNL     1      -0.605  -0.451   1.852  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.916   1.586   0.032  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.776   2.509   1.230  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.190   3.904   0.816  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.327   4.426  -0.307  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.560  -1.205  -0.550  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.449  -2.581   0.109  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.377  -3.495  -0.690  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.359  -4.885  -0.140  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.316   1.295  -1.161  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.896   0.431  -1.375  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.297  -0.351  -1.833  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.410   0.317   0.919  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.841  -1.276   0.316  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.064  -0.152   1.791  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.093   1.248   0.686  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.323  -1.609  -0.142  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.365  -0.176  -1.202  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.982   1.615  -0.282  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.286   1.983  -0.789  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.286   2.574   1.543  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.444   2.189   2.052  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.245   3.896   0.455  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.151   4.596   1.678  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.705   4.053  -1.281  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.407   5.535  -0.342  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.743   4.182  -0.175  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.121  -1.271  -1.574  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.590  -0.844  -0.557  1.00  0.00           H  
HETATM   35  H21 UNL     1      -1.767  -2.498   1.166  1.00  0.00           H  
HETATM   36  H22 UNL     1      -0.407  -2.945   0.032  1.00  0.00           H  
HETATM   37  H23 UNL     1      -3.401  -3.072  -0.612  1.00  0.00           H  
HETATM   38  H24 UNL     1      -1.993  -3.474  -1.740  1.00  0.00           H  
HETATM   39  H25 UNL     1      -1.338  -5.305  -0.188  1.00  0.00           H  
HETATM   40  H26 UNL     1      -2.985  -5.518  -0.808  1.00  0.00           H  
HETATM   41  H27 UNL     1      -2.802  -4.897   0.861  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    6    7   11
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   30   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   39   40   41
END
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SMILES for HMDB0259167 (Tributylphosphine oxide)

CCCCP(=O)(CCCC)CCCC
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INCHI for HMDB0259167 (Tributylphosphine oxide)

InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DEFHMDB
S,S,S-Tributyl phosphorotrithioateHMDB
S,S,S-Tributyl trithiophosphateHMDB
ButifosHMDB
Butyl phosphorotrithioateHMDB
ButyphosHMDB
TribufosHMDB
Tributyl S,S,S-phosphorotrithioateHMDB
Trisbutylphosphine oxideHMDB
Chemical FormulaC12H27OP
Average Molecular Weight218.321
Monoisotopic Molecular Weight218.179952487
IUPAC Name1-(dibutylphosphoryl)butane
Traditional Nametributylphosphine oxide
CAS Registry NumberNot Available
SMILES
CCCCP(=O)(CCCC)CCCC
InChI Identifier
InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChI KeyMNZAKDODWSQONA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphines and derivatives
Sub ClassOrganophosphine oxides
Direct ParentOrganophosphine oxides
Alternative Parents
Substituents
  • Organophosphine oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP5.05ALOGPS
logP2.25ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity65.85 m³·mol⁻¹ChemAxon
Polarizability27.14 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]+154.39630932474
DeepCCS[M-H]-151.23730932474
DeepCCS[M-2H]-187.80830932474
DeepCCS[M+Na]+163.38430932474
AllCCS[M+H]+157.532859911
AllCCS[M+H-H2O]+154.332859911
AllCCS[M+NH4]+160.632859911
AllCCS[M+Na]+161.432859911
AllCCS[M-H]-153.532859911
AllCCS[M+Na-2H]-155.132859911
AllCCS[M+HCOO]-156.932859911

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. Predicted by Afia on May 17, 2022.7.58 minutes32390414
Predicted by Siyang on May 30, 202221.3561 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.62 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2415.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid523.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid279.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid265.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid796.1 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 Acid510.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1480.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid494.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1703.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid478.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate341.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA572.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TRIBUTYLPHOSPHINE OXIDECCCCP(=O)(CCCC)CCCC1880.7Standard polar33892256
TRIBUTYLPHOSPHINE OXIDECCCCP(=O)(CCCC)CCCC1451.2Standard non polar33892256
TRIBUTYLPHOSPHINE OXIDECCCCP(=O)(CCCC)CCCC1602.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tributylphosphine oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vi-9620000000-c90fd9bbd414556b03ba2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tributylphosphine oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylphosphine oxide 120V, Positive-QTOFsplash10-03fr-9000000000-6356c2f2ac9483e4c79e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylphosphine oxide 90V, Positive-QTOFsplash10-01tc-9200000000-223e9bae1dc2cbd762aa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylphosphine oxide 75V, Positive-QTOFsplash10-02vl-9430000000-f712103d7e84f68c83332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylphosphine oxide 15V, Positive-QTOFsplash10-014i-0090000000-21452f4ada71e0c0e5d22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylphosphine oxide 30V, Positive-QTOFsplash10-014i-0090000000-da8b4c1f94159463dde92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylphosphine oxide 60V, Positive-QTOFsplash10-014i-1190000000-3ce881de65fda9319b5f2021-09-20HMDB team, MONAView 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 ID12586
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13138
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 ]