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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:20:27 UTC

Update Date

2021-09-26 22:55:19 UTC

HMDB ID

HMDB0246313

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(Phosphonomethyl)piperidine-2-carboxylic acid

Description

4-(Phosphonomethyl)piperidine-2-carboxylic acid, also known as selfotel, 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). Based on a literature review very few articles have been published on 4-(Phosphonomethyl)piperidine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(phosphonomethyl)piperidine-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Phosphonomethyl)piperidine-2-carboxylic acid 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

HMDB0246313
     RDKit          3D
4-(Phosphonomethyl)piperidine-2-carboxylic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.1671    0.3500   -2.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.9601   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    2.3424   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.2405   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.6103   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.0445    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.6626    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4385   -0.0216 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7644    1.5401    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -1.0219    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.5022   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -1.4327    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.8522    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -1.1868   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    2.8844   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    0.5218    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.6766   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.0165   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.3543    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    1.7465    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    0.2595    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.8254    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.0552   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -1.9403    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -1.8305   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -2.9563    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -1.6478    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -1.4793   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv1652309112101202D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246313

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CC(CP(O)(O)=O)CCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)

> <INCHI_KEY>
LPMRCCNDNGONCD-UHFFFAOYSA-N

> <FORMULA>
C7H14NO5P

> <MOLECULAR_WEIGHT>
223.165

> <EXACT_MASS>
223.060959553

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.87281343077969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(phosphonomethyl)piperidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-3.278683067000991

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2106974549532983

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4881428141811277

> <JCHEM_PKA_STRONGEST_BASIC>
10.385932916736888

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
48.106100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(phosphonomethyl)piperidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246313
     RDKit          3D
4-(Phosphonomethyl)piperidine-2-carboxylic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.1671    0.3500   -2.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.9601   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    2.3424   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.2405   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.6103   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.0445    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.6626    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4385   -0.0216 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7644    1.5401    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -1.0219    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.5022   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -1.4327    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.8522    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -1.1868   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    2.8844   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    0.5218    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.6766   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.0165   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.3543    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    1.7465    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    0.2595    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.8254    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.0552   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -1.9403    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -1.8305   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -2.9563    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -1.6478    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -1.4793   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END

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   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0246313
HETATM    1  O1  UNL     1      -3.167   0.350  -2.391  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.589   0.960  -1.467  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.580   2.342  -1.467  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.925   0.241  -0.393  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.442   0.610  -0.423  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.121   0.045   0.879  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.436   0.663   1.172  1.00  0.00           C  
HETATM    8  P1  UNL     1       2.717   0.438  -0.022  1.00  0.00           P  
HETATM    9  O3  UNL     1       3.764   1.540   0.178  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.539  -1.022   0.336  1.00  0.00           O  
HETATM   11  O5  UNL     1       2.245   0.502  -1.612  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.088  -1.433   0.769  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.368  -1.852   0.578  1.00  0.00           C  
HETATM   14  N1  UNL     1      -2.004  -1.187  -0.505  1.00  0.00           N  
HETATM   15  H1  UNL     1      -2.679   2.884  -0.622  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.279   0.522   0.630  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.271   1.677  -0.535  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.002  -0.016  -1.235  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.593   0.354   1.670  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.275   1.746   1.356  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.797   0.259   2.165  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.063  -0.825   1.153  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.846   1.055  -2.192  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.435  -1.940   1.693  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.602  -1.830  -0.137  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.392  -2.956   0.367  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.921  -1.648   1.507  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.720  -1.479  -1.450  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   14   16
CONECT    5    6   17   18
CONECT    6    7   12   19
CONECT    7    8   20   21
CONECT    8    9    9   10   11
CONECT   10   22
CONECT   11   23
CONECT   12   13   24   25
CONECT   13   14   26   27
CONECT   14   28
END

HMDB0246313
     RDKit          3D
4-(Phosphonomethyl)piperidine-2-carboxylic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.1671    0.3500   -2.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.9601   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    2.3424   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.2405   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.6103   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.0445    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.6626    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4385   -0.0216 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7644    1.5401    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -1.0219    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.5022   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -1.4327    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.8522    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -1.1868   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    2.8844   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    0.5218    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.6766   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.0165   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.3543    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    1.7465    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    0.2595    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.8254    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.0552   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -1.9403    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -1.8305   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -2.9563    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -1.6478    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -1.4793   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(Phosphonomethyl)piperidine-2-carboxylate	Generator
Selfotel	HMDB
4-(Phosphonomethyl)-2-piperidinecarboxylic acid	HMDB

Chemical Formula

C₇H₁₄NO₅P

Average Molecular Weight

223.165

Monoisotopic Molecular Weight

223.060959553

IUPAC Name

4-(phosphonomethyl)piperidine-2-carboxylic acid

Traditional Name

4-(phosphonomethyl)piperidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC(CP(O)(O)=O)CCN1

InChI Identifier

InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)

InChI Key

LPMRCCNDNGONCD-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Piperidinecarboxylic acid
Piperidine
Organophosphonic acid
Organophosphonic acid derivative
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organophosphorus compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-2.6	ALOGPS
logP	-3.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	10.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.11 m³·mol⁻¹	ChemAxon
Polarizability	19.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	135.77	30932474
DeepCCS	[M-H]-	133.333	30932474
DeepCCS	[M-2H]-	169.082	30932474
DeepCCS	[M+Na]+	144.154	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.5	32859911
AllCCS	[M-H]-	143.1	32859911
AllCCS	[M+Na-2H]-	143.8	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2479 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.51 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Phosphonomethyl)piperidine-2-carboxylic acid	OC(=O)C1CC(CP(O)(O)=O)CCN1	2067.8	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid	OC(=O)C1CC(CP(O)(O)=O)CCN1	2067.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C)CCN1	2130.6	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C)CCN1	2039.2	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C)CCN1	2814.6	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1[Si](C)(C)C	2136.2	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1[Si](C)(C)C	2036.3	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1[Si](C)(C)C	3001.2	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCNC(C(=O)O)C1)O[Si](C)(C)C	2174.6	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCNC(C(=O)O)C1)O[Si](C)(C)C	2087.6	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCNC(C(=O)O)C1)O[Si](C)(C)C	2767.8	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CC1CCN([Si](C)(C)C)C(C(=O)O)C1	2165.4	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CC1CCN([Si](C)(C)C)C(C(=O)O)C1	2073.4	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CC1CCN([Si](C)(C)C)C(C(=O)O)C1	2876.4	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN1	2140.8	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN1	2147.6	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN1	2453.6	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C)CCN1[Si](C)(C)C	2142.1	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C)CCN1[Si](C)(C)C	2119.0	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C)CCN1[Si](C)(C)C	2641.8	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCN([Si](C)(C)C)C(C(=O)O)C1)O[Si](C)(C)C	2190.2	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCN([Si](C)(C)C)C(C(=O)O)C1)O[Si](C)(C)C	2158.2	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCN([Si](C)(C)C)C(C(=O)O)C1)O[Si](C)(C)C	2564.1	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN1[Si](C)(C)C	2152.9	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN1[Si](C)(C)C	2185.9	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN1[Si](C)(C)C	2400.6	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1	2352.9	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1	2140.4	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1	3374.1	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCNC(C(=O)O)C1	2415.6	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCNC(C(=O)O)C1	2186.7	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCNC(C(=O)O)C1	3377.8	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN1	2581.8	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN1	2475.9	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN1	2997.0	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1[Si](C)(C)C(C)(C)C	2640.2	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1[Si](C)(C)C(C)(C)C	2484.7	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O)CCN1[Si](C)(C)C(C)(C)C	3221.4	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCNC(C(=O)O)C1)O[Si](C)(C)C(C)(C)C	2662.4	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCNC(C(=O)O)C1)O[Si](C)(C)C(C)(C)C	2501.9	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCNC(C(=O)O)C1)O[Si](C)(C)C(C)(C)C	2939.4	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	2664.6	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	2499.1	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	3117.4	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN1	2790.6	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN1	2689.9	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN1	2749.3	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C	2841.8	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C	2702.9	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C	2928.3	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)O[Si](C)(C)C(C)(C)C	2909.4	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)O[Si](C)(C)C(C)(C)C	2705.9	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)O[Si](C)(C)C(C)(C)C	2877.3	Standard polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C	3039.5	Semi standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C	2871.1	Standard non polar	33892256
4-(Phosphonomethyl)piperidine-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C	2773.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7i-5910000000-70be55de719f169ab56a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid 10V, Positive-QTOF	splash10-00di-0090000000-41b2805196a9c7023157	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid 20V, Positive-QTOF	splash10-00gj-7690000000-588e2955f63ac91f0e58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid 40V, Positive-QTOF	splash10-053r-9100000000-2e412ccdf77ca51d55d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid 10V, Negative-QTOF	splash10-00di-1090000000-b8805f6b6b3d978a4c31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid 20V, Negative-QTOF	splash10-01t9-9010000000-cc29cf5aa839649f5988	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Phosphonomethyl)piperidine-2-carboxylic acid 40V, Negative-QTOF	splash10-004i-9000000000-96e83a62f333c9014782	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3529015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4324257

PDB ID

Not Available

ChEBI ID

Not Available

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 4-(Phosphonomethyl)piperidine-2-carboxylic acid (HMDB0246313)

MOL for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

3D MOL for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

3D SDF for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

3D-SDF for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

PDB for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

3D PDB for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

SMILES for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

INCHI for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

Structure for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

3D Structure for HMDB0246313 (4-(Phosphonomethyl)piperidine-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra