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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:45 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029807

Secondary Accession Numbers

HMDB29807

Metabolite Identification

Common Name

[Nitrilotris(methylene)]trisphosphonic acid

Description

[Nitrilotris(methylene)]trisphosphonic acid, also known as ammonium (nitrilotris(methylene))triphosphonate or aminotris(methylphosphonic acid), belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review very few articles have been published on [Nitrilotris(methylene)]trisphosphonic acid.

Structure

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

HMDB0029807
     RDKit          3D
[Nitrilotris(methylene)]trisphosphonic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.5730   -0.1226   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -1.2352   -0.9230 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6206   -2.7053   -1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -1.3089    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.3731   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.2812   -0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    0.8619    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    2.0628    0.0902 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2109    2.4748   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.5870    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    3.5353    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.7853   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    0.4523   -0.2733 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5143    1.5910   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -0.3258   -0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    0.9719    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -2.8264   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -2.0415    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.7178    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -2.2545   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    0.5189    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.4661    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6919    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    3.4084    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -1.5298   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -1.3769    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.2065   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.4685    1.7200 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
  2  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  2  0
 13 15  1  0
 13 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 15 27  1  0
 16 28  1  0
M  END


  Mrv0541 02241214272D          

 16 15  0  0  0  0            999 V2000
   -0.3688    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    1.3539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    0.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.1229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -1.1897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029807

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)

> <INCHI_KEY>
YDONNITUKPKTIG-UHFFFAOYSA-N

> <FORMULA>
C3H12NO9P3

> <MOLECULAR_WEIGHT>
299.05

> <EXACT_MASS>
298.972490523

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
20.622181408024975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[bis(phosphonomethyl)amino]methyl}phosphonic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-3.1302878746666662

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.557509880208067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.080073031394817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31768034024119

> <JCHEM_POLAR_SURFACE_AREA>
175.82999999999998

> <JCHEM_REFRACTIVITY>
51.718199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ATMP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029807
     RDKit          3D
[Nitrilotris(methylene)]trisphosphonic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.5730   -0.1226   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -1.2352   -0.9230 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6206   -2.7053   -1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -1.3089    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.3731   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.2812   -0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    0.8619    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    2.0628    0.0902 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2109    2.4748   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.5870    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    3.5353    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.7853   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    0.4523   -0.2733 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5143    1.5910   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -0.3258   -0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    0.9719    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -2.8264   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -2.0415    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.7178    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -2.2545   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    0.5189    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.4661    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6919    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    3.4084    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -1.5298   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -1.3769    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.2065   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.4685    1.7200 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
  2  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  2  0
 13 15  1  0
 13 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 15 27  1  0
 16 28  1  0
M  END

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      -0.688   1.760   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.688   0.229   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.914  -0.688   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.688  -0.536   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.293   3.447   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -2.067   2.527   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -3.140   1.454   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.147   3.752   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.599   0.688   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       2.067   0.229   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       1.760   1.608   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.680  -1.301   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.373  -3.752   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -2.067  -2.221   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -0.537  -2.680   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.599  -2.067   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   14                                                       
CONECT    4    2   10                                                       
CONECT    5    6                                                            
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10                                                            
CONECT   10    4    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14                                                            
CONECT   14    3   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029807
HETATM    1  O1  UNL     1      -2.573  -0.123  -1.871  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.310  -1.235  -0.923  1.00  0.00           P  
HETATM    3  O2  UNL     1      -2.621  -2.705  -1.800  1.00  0.00           O  
HETATM    4  O3  UNL     1      -3.417  -1.309   0.367  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.660  -1.373  -0.304  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.217  -0.281  -0.307  1.00  0.00           N  
HETATM    7  C2  UNL     1       0.056   0.862   0.471  1.00  0.00           C  
HETATM    8  P2  UNL     1      -1.202   2.063   0.090  1.00  0.00           P  
HETATM    9  O4  UNL     1      -1.211   2.475  -1.362  1.00  0.00           O  
HETATM   10  O5  UNL     1      -2.704   1.587   0.659  1.00  0.00           O  
HETATM   11  O6  UNL     1      -0.867   3.535   0.959  1.00  0.00           O  
HETATM   12  C3  UNL     1       1.570  -0.785  -0.229  1.00  0.00           C  
HETATM   13  P3  UNL     1       2.851   0.452  -0.273  1.00  0.00           P  
HETATM   14  O7  UNL     1       2.514   1.591  -1.202  1.00  0.00           O  
HETATM   15  O8  UNL     1       4.274  -0.326  -0.839  1.00  0.00           O  
HETATM   16  O9  UNL     1       3.158   0.972   1.310  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.831  -2.826  -2.383  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.093  -2.041   0.954  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.747  -1.718   0.787  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.102  -2.255  -0.799  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.090   0.519   1.570  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.032   1.466   0.560  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.708   1.692   1.647  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.171   3.408   1.912  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.758  -1.530  -1.051  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.669  -1.377   0.713  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.277  -1.207  -0.379  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.929   0.469   1.720  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   17
CONECT    4   18
CONECT    5    6   19   20
CONECT    6    7   12
CONECT    7    8   21   22
CONECT    8    9    9   10   11
CONECT   10   23
CONECT   11   24
CONECT   12   13   25   26
CONECT   13   14   14   15   16
CONECT   15   27
CONECT   16   28
END

HMDB0029807
     RDKit          3D
[Nitrilotris(methylene)]trisphosphonic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.5730   -0.1226   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -1.2352   -0.9230 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6206   -2.7053   -1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -1.3089    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.3731   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.2812   -0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    0.8619    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    2.0628    0.0902 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2109    2.4748   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.5870    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    3.5353    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.7853   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    0.4523   -0.2733 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5143    1.5910   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -0.3258   -0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    0.9719    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -2.8264   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -2.0415    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.7178    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -2.2545   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    0.5189    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.4661    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6919    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    3.4084    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -1.5298   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -1.3769    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.2065   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.4685    1.7200 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
  2  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  2  0
 13 15  1  0
 13 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[Nitrilotris(methylene)]trisphosphonate	Generator
(Nitrilotris(methylene))tri-phosphonic acid	HMDB
(Nitrilotris(methylene))triphosphonic acid	HMDB
(Nitrilotris(methylene))tris-phosphonic acid	HMDB
(Nitrilotris(methylene))trisphosphonic acid	HMDB
(Nitrilotris(methylene))trisphosphonic acid, sodium salt	HMDB
(Nitrilotris-(methylene))tris-phosphoric acid	HMDB
2235-43-0 (Penta-hydrochloride salt)	HMDB
7611-50-9 (Tri-hydrochloride salt)	HMDB
Amino, tris(methylene phosphonic acid)	HMDB
Aminotri(methylene phosphonic acid)	HMDB
Aminotri(methylene phosphonic acid), sodium salt	HMDB
Aminotri(methylenephosphonic acid)	HMDB
Aminotri(methylphosphonic acid)	HMDB
Aminotrimethylene phosphonic acid	HMDB
Aminotris(methanephosphonic acid)	HMDB
Aminotris(methylphosphonic acid)	HMDB
Aminotris(methylphosphonic acid), sodium salts	HMDB
Dequest 2000	HMDB
Dequest 2001	HMDB
Dowell L 37	HMDB
Ferrofos 509	HMDB
Nitrilotri(methylphosphonic acid)	HMDB
Nitrilotrimethanephosphonic acid	HMDB
Nitrilotrimethylenephosphonic acid	HMDB
Nitrilotrimethylenetris(phosphonic acid)	HMDB
Nitrilotrimethylphosphonic acid	HMDB
Nitrilotris(methylene phosphonic acid), sodium salt	HMDB
Nitrilotris(methylene)trisphosphonic acid	HMDB
Nitrilotris(methylenephosphonic acid)	HMDB
Nitrilotris(methylphosphonic acid)	HMDB
p,P',p''-(nitrilotris(methylene))tris-phosphonic acid	HMDB
Phosphonic acid, (nitrilotris(methylene))tri-, sodium salt	HMDB
Phosphonic acid, (nitrilotris(methylene))tris-, sodium salt	HMDB
Sodium (nitrilotris(methylene))triphosphonate	HMDB
Sodium (nitrilotris(methylene))tris(phosphonate)	HMDB
Sodium aminotris(methylenephosphonate)	HMDB
Sym-trimethylaminetriphosphonic acid	HMDB
Tris(phosphonomethyl)amine	HMDB
[Nitrilotris(methylene)]tris(phosphonic acid)	HMDB
[Nitrilotris(methylene)]tris-phosphonic acid	HMDB
ATMP CPD	HMDB
NTMP CPD	HMDB
NTMTPA	HMDB
Nitrilotris(methyleneiphosphonic acid)	HMDB
Pentasodium (nitrilotris(methylene))triphosphonate	HMDB
Ammonium (nitrilotris(methylene))triphosphonate	HMDB
Heaxammonium (nitrilotris(methylene))triphosphonate	HMDB
Tetrammonium (nitrilotris(methylene))triphosphonate	HMDB
Trisodium (nitrilotris(methylene))triphosphonic acid	HMDB
Hexapotassium (nitrilotris(methylene))triphosphonate	HMDB
Pentpotassium (nitrilotris(methylene))triphosphonate	HMDB
Triammonium (nitrilotris(methylene))triphosphonate	HMDB
Zinc (nitrilotris(methylene))triphosphonate (1:2)	HMDB
Aminotris(methylenephosphonic acid)	HMDB
Potassium (nitrilotris(methylene))triphosphonate	HMDB
Zinc (nitrilotris(methylene))triphosphonate	HMDB
{[bis(phosphonomethyl)amino]methyl}phosphonate	HMDB

Chemical Formula

C₃H₁₂NO₉P₃

Average Molecular Weight

299.05

Monoisotopic Molecular Weight

298.972490523

IUPAC Name

{[bis(phosphonomethyl)amino]methyl}phosphonic acid

Traditional Name

ATMP

CAS Registry Number

6419-19-8

SMILES

OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O

InChI Identifier

InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)

InChI Key

YDONNITUKPKTIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Organic phosphonic acids

Direct Parent

Organic phosphonic acids

Alternative Parents

Substituents

Organophosphonic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029807)
Cytoplasm (HMDB: HMDB0029807)

Source

Endogenous

Endogenous (HMDB: HMDB0029807)

Exogenous

Food

Food (HMDB: HMDB0029807)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 215 °C	Not Available
Boiling Point	746.20 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000 mg/mL at 25 °C	Not Available
LogP	-3.53	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.8 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-3.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.72 m³·mol⁻¹	ChemAxon
Polarizability	20.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	166.019	31661259
DarkChem	[M-H]-	156.332	31661259
DeepCCS	[M+H]+	132.568	30932474
DeepCCS	[M-H]-	130.164	30932474
DeepCCS	[M-2H]-	164.267	30932474
DeepCCS	[M+Na]+	138.782	30932474
AllCCS	[M+H]+	159.7	32859911
AllCCS	[M+H-H2O]+	156.9	32859911
AllCCS	[M+NH4]+	162.4	32859911
AllCCS	[M+Na]+	163.2	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	146.3	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[Nitrilotris(methylene)]trisphosphonic acid	OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O	3403.7	Standard polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid	OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O	2139.0	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid	OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O	2898.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[Nitrilotris(methylene)]trisphosphonic acid,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O	2619.2	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O	2497.0	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O[Si](C)(C)C	2582.2	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O[Si](C)(C)C	2559.5	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C	2651.8	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C	2560.9	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2586.5	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2593.8	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O)O[Si](C)(C)C	2672.9	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O)O[Si](C)(C)C	2570.7	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2577.9	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2626.6	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2622.9	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2599.5	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,5TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2628.2	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,5TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2621.9	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,6TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2621.9	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,6TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2618.6	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O	2856.5	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O	2699.5	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3066.2	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2950.8	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C	3098.2	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C	2969.7	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3280.9	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3114.7	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O)O[Si](C)(C)C(C)(C)C	3292.9	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O)O[Si](C)(C)C(C)(C)C	3122.4	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3425.3	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3188.6	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3444.6	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3180.1	Standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3595.5	Semi standard non polar	33892256
[Nitrilotris(methylene)]trisphosphonic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3245.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc0-4190000000-d5cc18fcc6e22c53ddd8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - [Nitrilotris(methylene)]trisphosphonic acid 10V, Positive-QTOF	splash10-0002-0090000000-35fb4f875ee3fc0dc284	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 20V, Positive-QTOF	splash10-000t-3090000000-678e5180575cc88b936e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 40V, Positive-QTOF	splash10-001i-9150000000-1b86120f04740c2928de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 10V, Negative-QTOF	splash10-0002-1090000000-08a5bf01b81a3b4cd6af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 20V, Negative-QTOF	splash10-004i-7090000000-e34fee71ae2fc31ef79e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 40V, Negative-QTOF	splash10-004i-9000000000-96479eb8998dd3bce171	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 10V, Negative-QTOF	splash10-0002-0090000000-a13ab46e41e5f5ff24f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 20V, Negative-QTOF	splash10-0002-0090000000-d070305a79a19c48bed4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 40V, Negative-QTOF	splash10-002k-3910000000-d2489310fcea58ac93fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 10V, Positive-QTOF	splash10-0002-0090000000-78892827137366fd7e39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 20V, Positive-QTOF	splash10-0002-0090000000-4acdfc17d326eab9c309	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 40V, Positive-QTOF	splash10-00dr-0900000000-937e5dd6400b53e5336f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001017

KNApSAcK ID

Not Available

Chemspider ID

15833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16698

PDB ID

Not Available

ChEBI ID

527966

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1269361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for [Nitrilotris(methylene)]trisphosphonic acid (HMDB0029807)

MOL for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

3D MOL for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

3D SDF for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

3D-SDF for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

PDB for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

3D PDB for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

SMILES for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

INCHI for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

Structure for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

3D Structure for HMDB0029807 ([Nitrilotris(methylene)]trisphosphonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra