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Showing metabocard for Glufosinate (HMDB0252799)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:52:38 UTC
Update Date2021-09-26 23:05:37 UTC
HMDB IDHMDB0252799
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlufosinate
DescriptionGlufosinate, also known as phosphinothricin or glufosinic acid, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Glufosinate or its ammonium salt Glufosinate is an active ingredient in several nonselective systemic herbicides such as Basta, Rely, Finale, Ignite, Challenge, and Liberty. Glufosinate irreversibly inhibits the enzyme glutamine synthetase, which decreases ammonia detoxification. Glufosinate is a very strong basic compound (based on its pKa). Glufosinate is a potentially toxic compound. Glufosinate-treated plants die due to a buildup of ammonia and a cessation of photosynthesis due to lack of glutamine. It interferes with the glutamine biosynthetic pathway that binds to the glutamate site of the enzyme. Increased ammonia levels lead to impairment of photorespiration and photosynthesis in plants. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glufosinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glufosinate 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 HMDB0252799 (Glufosinate)


  Mrv0541 02241204112D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
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3D MOL for HMDB0252799 (Glufosinate)

HMDB0252799
     RDKit          3D
Glufosinate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.4232    0.9135   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.4226   -0.2808 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1221   -0.9130   -1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.7114    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.2848    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -0.6530   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.0103    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    1.2732   -0.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -0.8643    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -2.0511    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -0.3969   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    1.4687   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    0.5103    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    1.6686    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -2.5841    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.2145   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.4647    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.7663   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -1.6072    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    0.1642    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    2.0906    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.3082   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    0.5986   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0252799 (Glufosinate)


  Mrv0541 02241204112D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252799

> <DATABASE_NAME>
hmdb

> <SMILES>
CP(O)(=O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
IAJOBQBIJHVGMQ-UHFFFAOYSA-N

> <FORMULA>
C5H12NO4P

> <MOLECULAR_WEIGHT>
181.1268

> <EXACT_MASS>
181.050394389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.142129413354006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.78245838674245

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7331677269471717

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8575278318808435

> <JCHEM_PKA_STRONGEST_BASIC>
9.52908597803123

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
39.66100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
basta

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252799 (Glufosinate)

HMDB0252799
     RDKit          3D
Glufosinate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.4232    0.9135   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.4226   -0.2808 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1221   -0.9130   -1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.7114    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.2848    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -0.6530   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.0103    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    1.2732   -0.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -0.8643    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -2.0511    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -0.3969   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    1.4687   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    0.5103    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    1.6686    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -2.5841    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.2145   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.4647    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.7663   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -1.6072    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    0.1642    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    2.0906    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.3082   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    0.5986   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0252799 (Glufosinate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.286   1.897   0.000  0.00  0.00           C+0
HETATM    2  P   UNK     0       4.620   2.667   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0252799 (Glufosinate)

COMPND    HMDB0252799
HETATM    1  C1  UNL     1      -3.423   0.913  -0.190  1.00  0.00           C  
HETATM    2  P1  UNL     1      -2.179  -0.423  -0.281  1.00  0.00           P  
HETATM    3  O1  UNL     1      -2.122  -0.913  -1.716  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.613  -1.711   0.704  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.572   0.285   0.207  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.568  -0.653  -0.183  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.850   0.010   0.257  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.078   1.273  -0.340  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.020  -0.864   0.041  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.083  -2.051   0.471  1.00  0.00           O  
HETATM   11  O4  UNL     1       4.119  -0.397  -0.660  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.467   1.469  -1.165  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.427   0.510   0.013  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.130   1.669   0.564  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.462  -2.584   0.218  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.427   1.214  -0.377  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.601   0.465   1.289  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.505  -0.766  -1.283  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.414  -1.607   0.357  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.757   0.164   1.366  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.668   2.091   0.148  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.049   1.308  -1.361  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.311   0.599  -0.755  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4    5
CONECT    4   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8    9   20
CONECT    8   21   22
CONECT    9   10   10   11
CONECT   11   23
END
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SMILES for HMDB0252799 (Glufosinate)

CP(O)(=O)CCC(N)C(O)=O
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INCHI for HMDB0252799 (Glufosinate)

InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PhosphinothricinChEBI
2-Amino-4-(hydroxymethylphosphinyl)butanoic acidKegg
2-Amino-4-(hydroxymethylphosphinyl)butanoateGenerator
Glufosinic acidGenerator
Glufosinate-ammoniumMeSH
Phosphinothricin, monoammonium saltMeSH
Phosphinothricin, monosodium salt, (S)-isomerMeSH
Phosphinothricin hydrochloride, (S)-isomerMeSH
Phosphinothricin, sodium salt, (S)-isomerMeSH
Phosphinothricin, barium (1:1) salt, (+-)-isomerMeSH
Phosphinothricin, monoammonium salt, (S)-isomerMeSH
Phosphinothricin, copper (+2) saltMeSH
Phosphinothricin, disodium salt, (S)-isomerMeSH
Phosphinothricin, monosodium saltMeSH
Phosphinothricin, dipotassium salt, (S)-isomerMeSH
Glufosinate ammoniumMeSH
Phosphinothricin, disodium saltMeSH
BastaMeSH
Phosphinothricin, monopotassium salt, (S)-isomerMeSH
2-Amino-4-methylphosphinobutyric acidMeSH
Ammonium glufosinateMeSH
Ammonium-DL-homoalanine-4-yl(methyl)-phosphinateMeSH
DL-GlufosinateMeSH
Phosphinothricin hydrochlorideMeSH
Phosphinothricin, (S)-isomerMeSH
Phosphinothricin, calcium (2:1) salt, (S)-isomerMeSH
Glufosinate-pMeSH
Phosphinothricin, diammonium saltMeSH
3-amino-3-Carboxypropylmethylphosphinic acidChEBI
DL-2-amino-4-(methylphosphino)Butanoic acidChEBI
3-amino-3-CarboxypropylmethylphosphinateGenerator
DL-2-amino-4-(methylphosphino)ButanoateGenerator
Chemical FormulaC5H12NO4P
Average Molecular Weight181.1268
Monoisotopic Molecular Weight181.050394389
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
Traditional Namebasta
CAS Registry NumberNot Available
SMILES
CP(O)(=O)CCC(N)C(O)=O
InChI Identifier
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChI KeyIAJOBQBIJHVGMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary amine
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial application
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
logP-2.5ALOGPS
logP-3.8ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability16.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.97530932474
DeepCCS[M-H]-122.18930932474
DeepCCS[M-2H]-159.34730932474
DeepCCS[M+Na]+134.78330932474
AllCCS[M+H]+138.732859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+142.232859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-134.932859911
AllCCS[M+HCOO]-137.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlufosinateCP(O)(=O)CCC(N)C(O)=O2515.1Standard polar33892256
GlufosinateCP(O)(=O)CCC(N)C(O)=O1471.3Standard non polar33892256
GlufosinateCP(O)(=O)CCC(N)C(O)=O1884.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glufosinate,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C1742.0Semi standard non polar33892256
Glufosinate,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C1769.6Standard non polar33892256
Glufosinate,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C2342.4Standard polar33892256
Glufosinate,2TMS,isomer #2C[Si](C)(C)NC(CCP(C)(=O)O)C(=O)O[Si](C)(C)C1786.4Semi standard non polar33892256
Glufosinate,2TMS,isomer #2C[Si](C)(C)NC(CCP(C)(=O)O)C(=O)O[Si](C)(C)C1809.0Standard non polar33892256
Glufosinate,2TMS,isomer #2C[Si](C)(C)NC(CCP(C)(=O)O)C(=O)O[Si](C)(C)C2383.9Standard polar33892256
Glufosinate,2TMS,isomer #3C[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C)C(=O)O1844.5Semi standard non polar33892256
Glufosinate,2TMS,isomer #3C[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C)C(=O)O1810.9Standard non polar33892256
Glufosinate,2TMS,isomer #3C[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C)C(=O)O2161.7Standard polar33892256
Glufosinate,2TMS,isomer #4C[Si](C)(C)N(C(CCP(C)(=O)O)C(=O)O)[Si](C)(C)C1910.1Semi standard non polar33892256
Glufosinate,2TMS,isomer #4C[Si](C)(C)N(C(CCP(C)(=O)O)C(=O)O)[Si](C)(C)C1908.9Standard non polar33892256
Glufosinate,2TMS,isomer #4C[Si](C)(C)N(C(CCP(C)(=O)O)C(=O)O)[Si](C)(C)C2501.3Standard polar33892256
Glufosinate,3TMS,isomer #1C[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1852.2Semi standard non polar33892256
Glufosinate,3TMS,isomer #1C[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1872.8Standard non polar33892256
Glufosinate,3TMS,isomer #1C[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1916.5Standard polar33892256
Glufosinate,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C1914.8Semi standard non polar33892256
Glufosinate,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C1961.0Standard non polar33892256
Glufosinate,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2236.4Standard polar33892256
Glufosinate,3TMS,isomer #3C[Si](C)(C)OP(C)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1967.4Semi standard non polar33892256
Glufosinate,3TMS,isomer #3C[Si](C)(C)OP(C)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1940.3Standard non polar33892256
Glufosinate,3TMS,isomer #3C[Si](C)(C)OP(C)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2040.1Standard polar33892256
Glufosinate,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1967.6Semi standard non polar33892256
Glufosinate,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1990.5Standard non polar33892256
Glufosinate,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1896.1Standard polar33892256
Glufosinate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C2190.3Semi standard non polar33892256
Glufosinate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C2229.2Standard non polar33892256
Glufosinate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C2470.3Standard polar33892256
Glufosinate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2222.2Semi standard non polar33892256
Glufosinate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2299.1Standard non polar33892256
Glufosinate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2548.0Standard polar33892256
Glufosinate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2288.1Semi standard non polar33892256
Glufosinate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2246.8Standard non polar33892256
Glufosinate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2328.8Standard polar33892256
Glufosinate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCP(C)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2335.8Semi standard non polar33892256
Glufosinate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCP(C)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2353.9Standard non polar33892256
Glufosinate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCP(C)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2612.7Standard polar33892256
Glufosinate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2473.8Semi standard non polar33892256
Glufosinate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2498.3Standard non polar33892256
Glufosinate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2248.8Standard polar33892256
Glufosinate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2570.7Semi standard non polar33892256
Glufosinate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2613.4Standard non polar33892256
Glufosinate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2480.1Standard polar33892256
Glufosinate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(C)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2609.7Semi standard non polar33892256
Glufosinate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(C)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2541.1Standard non polar33892256
Glufosinate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(C)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2312.2Standard polar33892256
Glufosinate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2827.7Semi standard non polar33892256
Glufosinate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2752.1Standard non polar33892256
Glufosinate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2287.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glufosinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004u-9600000000-245a60809785c5c4f3bf2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glufosinate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glufosinate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glufosinate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glufosinate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glufosinate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glufosinate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glufosinate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 10V, Positive-QTOFsplash10-0019-1900000000-c7a5f699586b196f06f42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 20V, Positive-QTOFsplash10-052r-4900000000-8ef3a4c2f4e0aa5fc4162016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 40V, Positive-QTOFsplash10-0a4i-9100000000-49e8c42d44e715d5a7032016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 10V, Negative-QTOFsplash10-001i-1900000000-1dca53897016d68f35282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 20V, Negative-QTOFsplash10-03fr-8900000000-6d12f583f73568ac0f272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 40V, Negative-QTOFsplash10-004i-9000000000-f0f80d3c8b20aaf978252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 10V, Positive-QTOFsplash10-000i-1900000000-5bd7deb0296620c0b8db2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 20V, Positive-QTOFsplash10-00n0-8900000000-03ae1e1af07a1601068f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 40V, Positive-QTOFsplash10-0a4i-9100000000-ce716a0e41365b74c3822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 10V, Negative-QTOFsplash10-001i-0900000000-79a7d1c3ffdb6c8d41602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 20V, Negative-QTOFsplash10-03di-9100000000-ef89dea95891e7b5e0452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glufosinate 40V, Negative-QTOFsplash10-01t9-9000000000-59f39b49cb1bd5df66ed2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDC00000797
Chemspider IDNot Available
KEGG Compound IDC05042
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlufosinate
METLIN IDNot Available
PubChem Compound4794
PDB IDNot Available
ChEBI ID142851
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 ]