Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:35:08 UTC

Update Date

2021-09-26 23:16:01 UTC

HMDB ID

HMDB0258828

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Terbufos

Description

Cellulase, also known as counter, belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Cellulase has been detected, but not quantified in, cocoa beans (Theobroma cacao) and garden tomato (var.). This could make cellulase a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cellulase. This compound has been identified in human blood as reported by (PMID: 31557052 ). Terbufos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Terbufos 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

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

HMDB0258828
     RDKit          3D
Terbufos
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.7957    0.1815   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    0.1918   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    0.7083   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.6142    0.3219 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5527   -1.5723   -1.0272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -1.5883    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -1.1619    2.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.3280    2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.0035    1.3707 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    0.4729    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.0205    0.9536 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    0.1152   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -1.1673   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    0.3638   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    1.2655    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.6781   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    1.1330   -2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    0.0534   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.8179   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.8579   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.5776    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -1.6015    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    0.5517    3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    0.9004    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    0.6970    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    1.5721    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.0287   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -1.4942    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.9516   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -1.9949   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.5731   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.1905   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    0.5821   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.9277   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    1.9191    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    0.9067    0.5668 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
M  END

  Mrv1533005021511542D          

 15 14  0  0  0  0            999 V2000
   -2.0329   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 S   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
    0.8250   -0.8250    0.0000 S   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
    0.8250    0.8250    0.0000 C   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258828

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(=S)(OCC)SCSC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

> <INCHI_KEY>
XLNZEKHULJKQBA-UHFFFAOYSA-N

> <FORMULA>
C9H21O2PS3

> <MOLECULAR_WEIGHT>
288.42

> <EXACT_MASS>
288.044130436

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.03294011126302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.6522453579999996

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
78.10560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbufos

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258828
     RDKit          3D
Terbufos
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.7957    0.1815   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    0.1918   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    0.7083   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.6142    0.3219 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5527   -1.5723   -1.0272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -1.5883    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -1.1619    2.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.3280    2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.0035    1.3707 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    0.4729    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.0205    0.9536 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    0.1152   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -1.1673   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    0.3638   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    1.2655    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.6781   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    1.1330   -2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    0.0534   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.8179   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.8579   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.5776    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -1.6015    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    0.5517    3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    0.9004    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    0.6970    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    1.5721    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.0287   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -1.4942    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.9516   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -1.9949   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.5731   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.1905   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    0.5821   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.9277   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    1.9191    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    0.9067    0.5668 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
M  END

HEADER    PROTEIN                                 02-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAY-15         0                                  
HETATM    1  C   UNK     0      -3.795  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.461  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.461  -5.390   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -1.127  -4.620   0.000  0.00  0.00           P+0
HETATM    5  S   UNK     0      -0.357  -5.954   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      -1.897  -3.286   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.127  -1.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.897  -0.619   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.206  -3.850   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.540  -1.540   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   15  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    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0258828
HETATM    1  C1  UNL     1      -3.796   0.181  -2.534  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.010   0.192  -1.027  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.922   0.708  -0.344  1.00  0.00           O  
HETATM    4  P1  UNL     1      -2.085  -0.614   0.322  1.00  0.00           P  
HETATM    5  S1  UNL     1      -1.553  -1.572  -1.027  1.00  0.00           S  
HETATM    6  O2  UNL     1      -3.091  -1.588   1.241  1.00  0.00           O  
HETATM    7  C3  UNL     1      -3.265  -1.162   2.540  1.00  0.00           C  
HETATM    8  C4  UNL     1      -3.391   0.328   2.686  1.00  0.00           C  
HETATM    9  S2  UNL     1      -0.368   0.003   1.371  1.00  0.00           S  
HETATM   10  C5  UNL     1       0.965   0.473   0.228  1.00  0.00           C  
HETATM   11  S3  UNL     1       2.558  -0.020   0.954  1.00  0.00           S  
HETATM   12  C6  UNL     1       3.913   0.115  -0.220  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.730  -1.167  -0.238  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.408   0.364  -1.616  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.823   1.266   0.144  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.202  -0.678  -2.874  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.369   1.133  -2.899  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.814   0.053  -2.981  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.924   0.818  -0.865  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.225  -0.858  -0.716  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.498  -1.578   3.242  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.233  -1.602   2.892  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.242   0.552   3.773  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.652   0.900   2.101  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.395   0.697   2.411  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.954   1.572   0.018  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.851  -0.029  -0.759  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.959  -1.494   0.809  1.00  0.00           H  
HETATM   29  H14 UNL     1       5.673  -0.952  -0.790  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.203  -1.995  -0.755  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.917  -0.573  -1.948  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.664   1.190  -1.611  1.00  0.00           H  
HETATM   33  H18 UNL     1       4.262   0.582  -2.290  1.00  0.00           H  
HETATM   34  H19 UNL     1       5.037   1.928  -0.719  1.00  0.00           H  
HETATM   35  H20 UNL     1       4.346   1.919   0.915  1.00  0.00           H  
HETATM   36  H21 UNL     1       5.771   0.907   0.567  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4
CONECT    4    5    5    6    9
CONECT    6    7
CONECT    7    8   21   22
CONECT    8   23   24   25
CONECT    9   10
CONECT   10   11   26   27
CONECT   11   12
CONECT   12   13   14   15
CONECT   13   28   29   30
CONECT   14   31   32   33
CONECT   15   34   35   36
END

HMDB0258828
     RDKit          3D
Terbufos
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.7957    0.1815   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    0.1918   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    0.7083   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.6142    0.3219 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5527   -1.5723   -1.0272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -1.5883    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -1.1619    2.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.3280    2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.0035    1.3707 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    0.4729    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.0205    0.9536 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    0.1152   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -1.1673   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    0.3638   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    1.2655    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.6781   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    1.1330   -2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    0.0534   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.8179   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.8579   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.5776    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -1.6015    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    0.5517    3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    0.9004    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    0.6970    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    1.5721    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.0287   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -1.4942    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.9516   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -1.9949   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.5731   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.1905   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    0.5821   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.9277   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    1.9191    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    0.9067    0.5668 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Counter	ChEBI
Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester	ChEBI
S-[(Tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate	ChEBI
S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate	ChEBI
Phosphorodithioate S-((tert-butylthio)methyl) O,O-diethyl ester	Generator
S-[(Tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphoric acid	Generator
S-[(Tert-butylsulphanyl)methyl] O,O-diethyl dithiophosphate	Generator
S-[(Tert-butylsulphanyl)methyl] O,O-diethyl dithiophosphoric acid	Generator
S-t-Butylthio-methyl-O,O-diethyl phosphorodithioic acid	Generator
O,O-Diethyl S((tert-butylthio)methyl)phosphorodithioate	MeSH

Chemical Formula

C₉H₂₁O₂PS₃

Average Molecular Weight

288.42

Monoisotopic Molecular Weight

288.044130436

IUPAC Name

O,O-diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}phosphonothioate

Traditional Name

terbufos

CAS Registry Number

Not Available

SMILES

CCOP(=S)(OCC)SCSC(C)(C)C

InChI Identifier

InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

InChI Key

XLNZEKHULJKQBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Dithiophosphate O-esters

Alternative Parents

Substituents

Dithiophosphate o-ester
Dithiophosphate s-ester
Dialkylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38960 )
organothiophosphate insecticide (CHEBI:38960 )
Organophosphorus insecticides (C18693 )
a small molecule (CPD-12806 )

Ontology

Not Available

Exogenous (FooDB: )

Food

Vegetable

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	4.61	ALOGPS
logP	3.65	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.11 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.909	30932474
DeepCCS	[M-H]-	159.254	30932474
DeepCCS	[M-2H]-	194.606	30932474
DeepCCS	[M+Na]+	169.913	30932474
AllCCS	[M+H]+	152.5	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	154.6	32859911
AllCCS	[M+Na]+	155.2	32859911
AllCCS	[M-H]-	153.6	32859911
AllCCS	[M+Na-2H]-	154.8	32859911
AllCCS	[M+HCOO]-	156.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Terbufos	CCOP(=S)(OCC)SCSC(C)(C)C	2368.8	Standard polar	33892256
Terbufos	CCOP(=S)(OCC)SCSC(C)(C)C	1805.4	Standard non polar	33892256
Terbufos	CCOP(=S)(OCC)SCSC(C)(C)C	1778.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Terbufos GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9540000000-bed061fbcc6fce9856e6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Terbufos GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-053r-9540000000-150f2e73daddf0188fe8	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terbufos 10V, Positive-QTOF	splash10-000i-3940000000-41f35f0ce20b417326b2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terbufos 20V, Positive-QTOF	splash10-0zir-5970000000-ee2a2fd37e509db4724f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terbufos 40V, Positive-QTOF	splash10-004l-9200000000-2e2d547c9356cdd7b70e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terbufos 10V, Negative-QTOF	splash10-0k9l-0390000000-2f02644631c30813c862	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terbufos 20V, Negative-QTOF	splash10-000i-9560000000-f00ab0a7cd3d10f86713	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terbufos 40V, Negative-QTOF	splash10-03ei-3980000000-a6966ef4e5d896ed8387	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB001062

KNApSAcK ID

Not Available

Chemspider ID

23912

KEGG Compound ID

C18693

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cellulase

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38960

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Terbufos (HMDB0258828)

MOL for HMDB0258828 (Terbufos)

3D MOL for HMDB0258828 (Terbufos)

3D SDF for HMDB0258828 (Terbufos)

3D-SDF for HMDB0258828 (Terbufos)

PDB for HMDB0258828 (Terbufos)

3D PDB for HMDB0258828 (Terbufos)

SMILES for HMDB0258828 (Terbufos)

INCHI for HMDB0258828 (Terbufos)

Structure for HMDB0258828 (Terbufos)

3D Structure for HMDB0258828 (Terbufos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra