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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:41:38 UTC

Update Date

2021-09-26 22:55:54 UTC

HMDB ID

HMDB0246676

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propylenediamine tetra-acetic acid

Description

Propylenediamine tetra-acetic acid, also known as PDTA, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Propylenediamine tetra-acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propylenediamine tetra-acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propylenediamine tetra-acetic 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

HMDB0246676
     RDKit          3D
Propylenediamine tetra-acetic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -0.4296   -1.0017   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.0972   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.5477    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.5248   -0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.0542    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -0.2782    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.7574    2.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    0.8919    2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    0.7625   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.8619   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -0.1477   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    2.1029   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -0.2205   -0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -1.4675    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -1.8091    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -2.7055    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -1.2532    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.7857   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    2.1043    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    2.1460    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    3.2704    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -0.7825   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -2.0608   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -0.7619   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.9298   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.1368    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -1.5631    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -2.0345    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -1.2497    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.8561    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    1.0878   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    1.4803    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.5368   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.3382   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.6022    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -1.5227   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.6567   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.0430   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    4.1272   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
M  END


  Mrv1652309112101412D          

 21 20  0  0  0  0            999 V2000
    4.7927    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -1.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    1.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332   -1.3381    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246676

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
XNCSCQSQSGDGES-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O8

> <MOLECULAR_WEIGHT>
306.271

> <EXACT_MASS>
306.106315548

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.87708555244584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[bis(carboxymethyl)amino]propan-2-yl}(carboxymethyl)amino)acetic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-4.559750582592994

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.440974106632628

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.307335593323815

> <JCHEM_PKA_STRONGEST_BASIC>
7.9739634238597334

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
66.76440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({1-[bis(carboxymethyl)amino]propan-2-yl}(carboxymethyl)amino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246676
     RDKit          3D
Propylenediamine tetra-acetic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -0.4296   -1.0017   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.0972   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.5477    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.5248   -0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.0542    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -0.2782    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.7574    2.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    0.8919    2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    0.7625   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.8619   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -0.1477   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    2.1029   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -0.2205   -0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -1.4675    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -1.8091    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -2.7055    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -1.2532    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.7857   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    2.1043    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    2.1460    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    3.2704    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -0.7825   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -2.0608   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -0.7619   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.9298   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.1368    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -1.5631    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -2.0345    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -1.2497    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.8561    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    1.0878   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    1.4803    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.5368   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.3382   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.6022    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -1.5227   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.6567   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.0430   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    4.1272   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  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       8.946   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.954  -0.752   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.450  -2.207   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.938  -2.498   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.434  -3.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.442  -5.117   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.954  -4.826   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.938  -6.572   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.418  -1.625   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.914  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.410  -0.461   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      11.467  -0.461   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.971   0.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.963   2.159   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.467   3.614   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.450   1.868   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.475  -1.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.987  -1.334   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.491   0.121   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.995  -2.498   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0246676
HETATM    1  C1  UNL     1      -0.430  -1.002  -1.845  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.486  -0.097  -0.610  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.545  -0.548   0.395  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.896  -0.525  -0.120  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.781  -1.054   0.856  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.974  -0.278   2.084  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.820  -0.757   2.912  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.365   0.892   2.459  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.281   0.762  -0.559  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.617   0.862  -1.182  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.285  -0.148  -1.459  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.142   2.103  -1.466  1.00  0.00           O  
HETATM   13  N2  UNL     1      -1.819  -0.220  -0.064  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.159  -1.467   0.428  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.523  -1.809   0.794  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.757  -2.705   1.688  1.00  0.00           O  
HETATM   17  O6  UNL     1      -4.680  -1.253   0.260  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.716   0.786  -0.404  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.287   2.104   0.229  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.268   2.146   0.939  1.00  0.00           O  
HETATM   21  O8  UNL     1      -3.022   3.270   0.022  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.344  -0.783  -2.429  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.335  -2.061  -1.591  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.441  -0.762  -2.497  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.351   0.930  -0.946  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.516   0.137   1.266  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.339  -1.563   0.787  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.324  -2.035   1.183  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.808  -1.250   0.452  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.691   0.856   3.224  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.573   1.088  -1.376  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.193   1.480   0.299  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.882   2.537  -2.338  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.758  -2.338  -0.174  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.558  -1.602   1.405  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.846  -1.523  -0.728  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.755   0.657  -0.058  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.761   1.043  -1.497  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.618   4.127  -0.340  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   13   25
CONECT    3    4   26   27
CONECT    4    5    9
CONECT    5    6   28   29
CONECT    6    7    7    8
CONECT    8   30
CONECT    9   10   31   32
CONECT   10   11   11   12
CONECT   12   33
CONECT   13   14   18
CONECT   14   15   34   35
CONECT   15   16   16   17
CONECT   17   36
CONECT   18   19   37   38
CONECT   19   20   20   21
CONECT   21   39
END

HMDB0246676
     RDKit          3D
Propylenediamine tetra-acetic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -0.4296   -1.0017   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.0972   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.5477    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.5248   -0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.0542    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -0.2782    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.7574    2.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    0.8919    2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    0.7625   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.8619   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -0.1477   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    2.1029   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -0.2205   -0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -1.4675    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -1.8091    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -2.7055    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -1.2532    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.7857   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    2.1043    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    2.1460    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    3.2704    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -0.7825   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -2.0608   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -0.7619   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.9298   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.1368    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -1.5631    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -2.0345    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -1.2497    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.8561    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    1.0878   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    1.4803    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.5368   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.3382   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.6022    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -1.5227   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.6567   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.0430   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    4.1272   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Propylenediamine tetra-acetate	Generator
PDTA	HMDB
Propanoldiaminetetracetic acid	HMDB

Chemical Formula

C₁₁H₁₈N₂O₈

Average Molecular Weight

306.271

Monoisotopic Molecular Weight

306.106315548

IUPAC Name

2-({1-[bis(carboxymethyl)amino]propan-2-yl}(carboxymethyl)amino)acetic acid

Traditional Name

({1-[bis(carboxymethyl)amino]propan-2-yl}(carboxymethyl)amino)acetic acid

CAS Registry Number

Not Available

SMILES

CC(CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)

InChI Key

XNCSCQSQSGDGES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	-0.88	ALOGPS
logP	-4.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.31	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	66.76 m³·mol⁻¹	ChemAxon
Polarizability	27.88 Å³	ChemAxon
Number of Rings	0	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]+	168.098	30932474
DeepCCS	[M-H]-	165.74	30932474
DeepCCS	[M-2H]-	198.626	30932474
DeepCCS	[M+Na]+	174.191	30932474
AllCCS	[M+H]+	167.7	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	170.3	32859911
AllCCS	[M+Na]+	171.0	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	166.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propylenediamine tetra-acetic acid	CC(CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O	3735.6	Standard polar	33892256
Propylenediamine tetra-acetic acid	CC(CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O	2019.4	Standard non polar	33892256
Propylenediamine tetra-acetic acid	CC(CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O	2476.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-6950000000-43c32fe0487fc2531a2a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylenediamine tetra-acetic acid GC-MS (TBDMS_4_1) - 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 - Propylenediamine tetra-acetic acid 10V, Positive-QTOF	splash10-0abi-0957000000-3a27478e51c6e144b5c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylenediamine tetra-acetic acid 20V, Positive-QTOF	splash10-03mi-0930000000-7e730d0dcb02cb86cc70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylenediamine tetra-acetic acid 40V, Positive-QTOF	splash10-01ox-9700000000-ff262897726a822bee80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylenediamine tetra-acetic acid 10V, Negative-QTOF	splash10-0a4i-0209000000-3622b4454dd61b8a163f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylenediamine tetra-acetic acid 20V, Negative-QTOF	splash10-06s9-3932000000-1171da441bd5e04b812b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylenediamine tetra-acetic acid 40V, Negative-QTOF	splash10-0a4i-8900000000-130c2e7b171d431c1bc7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

19252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20442

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 Propylenediamine tetra-acetic acid (HMDB0246676)

MOL for HMDB0246676 (Propylenediamine tetra-acetic acid)

3D MOL for HMDB0246676 (Propylenediamine tetra-acetic acid)

3D SDF for HMDB0246676 (Propylenediamine tetra-acetic acid)

3D-SDF for HMDB0246676 (Propylenediamine tetra-acetic acid)

PDB for HMDB0246676 (Propylenediamine tetra-acetic acid)

3D PDB for HMDB0246676 (Propylenediamine tetra-acetic acid)

SMILES for HMDB0246676 (Propylenediamine tetra-acetic acid)

INCHI for HMDB0246676 (Propylenediamine tetra-acetic acid)

Structure for HMDB0246676 (Propylenediamine tetra-acetic acid)

3D Structure for HMDB0246676 (Propylenediamine tetra-acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra