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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:52 UTC

HMDB ID

HMDB0015109

Secondary Accession Numbers

HMDB15109

Metabolite Identification

Common Name

Edetic Acid

Description

Edetic Acid is only found in individuals that have used or taken this drug. It is a chelating agent (chelating agents) that sequesters a variety of polyvalent cations. It is used in pharmaceutical manufacturing and as a food additive. [PubChem]The pharmacologic effects of edetate calcium disodium are due to the formation of chelates with divalent and trivalent metals. A stable chelate will form with any metal that has the ability to displace calcium from the molecule, a feature shared by lead, zinc, cadmium, manganese, iron and mercury. The amounts of manganese and iron metabolized are not significant. Copper is not mobilized and mercury is unavailable for chelation because it is too tightly bound to body ligands or it is stored in inaccessible body compartments. The excretion of calcium by the body is not increased following intravenous administration of edetate calcium disodium, but the excretion of zinc is considerably increased.

Structure

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

HMDB0015109
     RDKit          3D
Edetic Acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.5224   -0.5975    3.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.0788    2.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    0.7910    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    0.0967    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.7057    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.7560    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.5423   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.3406   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.2887   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.6152   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.5286   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.0567   -3.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.4402   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.4183    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -0.5763    2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -2.4151    2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    1.3156   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    0.4567   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.7804   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.0037   -1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1606    0.5278    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.4595    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -1.0010    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.2059    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    1.4750   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.0203   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.2108    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.3441   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    1.2619   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.3290   -3.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.4389   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -2.3949   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -2.0647    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    2.1392    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.9410   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685    0.5527   -2.0821 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 20 36  1  0
M  END


  Mrv1652304032018332D          

 20 19  0  0  0  0            999 V2000
    2.4453    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015109

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O8

> <MOLECULAR_WEIGHT>
292.2426

> <EXACT_MASS>
292.090665498

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.63729533041365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-4.924670289588847

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.898133077693589

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.349928817402512

> <JCHEM_PKA_STRONGEST_BASIC>
7.728016348707842

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
62.345600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edta

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015109
     RDKit          3D
Edetic Acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.5224   -0.5975    3.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.0788    2.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    0.7910    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    0.0967    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.7057    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.7560    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.5423   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.3406   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.2887   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.6152   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.5286   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.0567   -3.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.4402   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.4183    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -0.5763    2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -2.4151    2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    1.3156   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    0.4567   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.7804   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.0037   -1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1606    0.5278    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.4595    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -1.0010    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.2059    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    1.4750   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.0203   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.2108    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.3441   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    1.2619   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.3290   -3.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.4389   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -2.3949   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -2.0647    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    2.1392    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.9410   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685    0.5527   -2.0821 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       4.565   0.582   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.060  -0.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.581   2.328   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.085  -0.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.044  -2.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.573   3.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.597   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.052  -3.783   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.028  -0.291   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.077   0.873   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.548  -1.164   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.060   3.201   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.077   4.948   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.605  -1.164   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.101   1.455   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.565  -3.492   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.548  -5.239   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.476  -1.746   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.980   0.873   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1   12                                                       
CONECT    3    7   11                                                       
CONECT    4    8   11                                                       
CONECT    5    9   12                                                       
CONECT    6   10   12                                                       
CONECT    7    3   13   14                                                  
CONECT    8    4   15   16                                                  
CONECT    9    5   17   18                                                  
CONECT   10    6   19   20                                                  
CONECT   11    1    3    4                                                  
CONECT   12    2    5    6                                                  
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0015109
HETATM    1  O1  UNL     1      -3.522  -0.598   3.262  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.223   0.079   2.252  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.206   0.791   1.612  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.839   0.097   1.780  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.527   0.706   0.594  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.177   0.756   0.229  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.473  -0.542  -0.095  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.843  -0.341  -0.437  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.141   0.289  -1.655  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.535   0.615  -1.942  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.467   0.529  -1.122  1.00  0.00           O  
HETATM   12  O4  UNL     1       3.865   1.057  -3.220  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.684  -1.440  -0.032  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.753  -1.418   1.457  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.183  -0.576   2.169  1.00  0.00           O  
HETATM   16  O6  UNL     1       3.514  -2.415   2.093  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.404   1.316  -0.288  1.00  0.00           C  
HETATM   18  C10 UNL     1      -3.349   0.457  -1.001  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.310  -0.780  -0.853  1.00  0.00           O  
HETATM   20  O8  UNL     1      -4.290   1.004  -1.843  1.00  0.00           O  
HETATM   21  H1  UNL     1      -5.161   0.528   1.482  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.144   0.460   2.594  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.540  -1.001   1.704  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.390   1.206   1.106  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.023   1.475  -0.635  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.095  -1.020  -0.931  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.413  -1.211   0.808  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.727  -0.344  -2.506  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.566   1.262  -1.713  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.166   0.329  -3.884  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.673  -1.439  -0.456  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.126  -2.395  -0.303  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.273  -2.065   2.690  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.017   2.139   0.202  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.797   1.941  -1.035  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.169   0.553  -2.082  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   17
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   13
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   30
CONECT   13   14   31   32
CONECT   14   15   15   16
CONECT   16   33
CONECT   17   18   34   35
CONECT   18   19   19   20
CONECT   20   36
END

HMDB0015109
     RDKit          3D
Edetic Acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.5224   -0.5975    3.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.0788    2.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    0.7910    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    0.0967    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.7057    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.7560    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.5423   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.3406   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.2887   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.6152   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.5286   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.0567   -3.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.4402   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.4183    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -0.5763    2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -2.4151    2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    1.3156   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    0.4567   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.7804   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.0037   -1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1606    0.5278    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.4595    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -1.0010    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.2059    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    1.4750   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.0203   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.2108    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.3441   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    1.2619   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.3290   -3.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.4389   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -2.3949   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -2.0647    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    2.1392    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.9410   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685    0.5527   -2.0821 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 20 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(Ethylenedinitrilo)tetraacetic acid, ion(4-)	ChEBI
2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate	ChEBI
Acide edetique	ChEBI
Acide ethylenediaminetetracetique	ChEBI
Acido edetico	ChEBI
Acidum edeticum	ChEBI
EDTA	ChEBI
EDTA, ion(4-)	ChEBI
Ethylenediaminetetraacetate	ChEBI
H4EDta	ChEBI
N,N'-1,2-ethane diylbis-(N-(carboxymethyl)glycine)	ChEBI
{[-(bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetIC ACID	ChEBI
Ethylenediaminetetraacetic acid	Kegg
Versene acid	Kegg
(Ethylenedinitrilo)tetraacetate, ion(4-)	Generator
2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid	Generator
{[-(bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetate	Generator
Edetate	Generator
CaEDTA	HMDB
Calcium disodium edetate	HMDB
Calcium disodium versenate	HMDB
Edetate calcium	HMDB
Edetate calcium disodium	HMDB
EDT	HMDB
Acid, ethylenedinitrilotetraacetic	HMDB
Calcium tetacine	HMDB
Copper edta	HMDB
EDTA, disodium	HMDB
EDTA, distannous	HMDB
Edathamil	HMDB
Edetates	HMDB
Edetic acid, dipotassium salt	HMDB
Edetic acid, disodium salt, dihydrate	HMDB
Edetic acid, disodium, magnesium salt	HMDB
Edetic acid, magnesium salt	HMDB
Ethylenedinitrilotetraacetic acid	HMDB
N,N'-1,2-ethanediylbis(N-(carboxymethyl)glycine)	HMDB
Potassium edta	HMDB
Chromium edta	HMDB
Coprin	HMDB
Dinitrilotetraacetate, ethylene	HMDB
Disodium ethylene dinitrilotetraacetate	HMDB
Distannous edta	HMDB
EDTA, chromium	HMDB
EDTA, dicobalt	HMDB
EDTA, gallium	HMDB
EDTA, magnesium disodium	HMDB
Edetate disodium calcium	HMDB
Edetic acid, disodium salt	HMDB
Edetic acid, monosodium salt	HMDB
Edetic acid, potassium salt	HMDB
Gallium edta	HMDB
Tetacine, calcium	HMDB
Versene	HMDB
Acid, ethylenediaminetetraacetic	HMDB
Calcitetracemate, disodium	HMDB
Chelaton 3	HMDB
Dinitrilotetraacetate, disodium ethylene	HMDB
Disodium edta	HMDB
EDTA, copper	HMDB
Edetic acid, sodium salt	HMDB
Ethylene dinitrilotetraacetate, disodium	HMDB
Stannous edta	HMDB
Tetracemate	HMDB
Versenate	HMDB
Versenate, calcium disodium	HMDB
Acid, edetic	HMDB
Dicobalt edta	HMDB
Disodium calcitetracemate	HMDB
Disodium versenate, calcium	HMDB
EDTA, potassium	HMDB
EDTA, stannous	HMDB
Edetate, calcium disodium	HMDB
Edetic acid, calcium salt	HMDB
Edetic acid, calcium, sodium salt	HMDB
Edetic acid, chromium salt	HMDB
Edetic acid, disodium, monopotassium salt	HMDB
Edetic acid, monopotassium salt	HMDB
Ethylene dinitrilotetraacetate	HMDB
Magnesium disodium edta	HMDB
Edetic acid	ChEBI

Chemical Formula

C₁₀H₁₆N₂O₈

Average Molecular Weight

292.2426

Monoisotopic Molecular Weight

292.090665498

IUPAC Name

2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid

Traditional Name

edta

CAS Registry Number

62-33-9

SMILES

OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

InChI Key

KCXVZYZYPLLWCC-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

ethylenediamine derivative (CHEBI:42191 )
polyamino carboxylic acid (CHEBI:42191 )
tetracarboxylic acid (CHEBI:42191 )

Ontology

Physiological effect

Organoleptic effect

Odor

Odorless

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015109)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9.26 g/L	Not Available
LogP	-2.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.26 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	62.35 m³·mol⁻¹	ChemAxon
Polarizability	25.64 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
DarkChem	[M+H]+	165.474	31661259
DarkChem	[M-H]-	159.847	31661259
DeepCCS	[M+H]+	164.604	30932474
DeepCCS	[M-H]-	162.246	30932474
DeepCCS	[M-2H]-	195.132	30932474
DeepCCS	[M+Na]+	170.698	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	158.7	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	164.9	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	161.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.04 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8741 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	404.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1125.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	268.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	38.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	385.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	511.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	645.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	863.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	181.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1369.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1113.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	605.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Edetic Acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O	3570.0	Standard polar	33892256
Edetic Acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O	1992.4	Standard non polar	33892256
Edetic Acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O	2454.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Edetic Acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	2389.1	Semi standard non polar	33892256
Edetic Acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(=O)O[Si](C)(C)C)CC(=O)O	2371.6	Semi standard non polar	33892256
Edetic Acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O[Si](C)(C)C	2384.9	Semi standard non polar	33892256
Edetic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)CC(=O)O	2449.6	Semi standard non polar	33892256
Edetic Acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2452.2	Semi standard non polar	33892256
Edetic Acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	2690.6	Semi standard non polar	33892256
Edetic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O	2936.3	Semi standard non polar	33892256
Edetic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	2940.9	Semi standard non polar	33892256
Edetic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O	3174.5	Semi standard non polar	33892256
Edetic Acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3384.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Edetic Acid GC-MS (4 TMS)	splash10-0f6x-2971000000-52370879752b5b63ccc2	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Edetic Acid GC-MS (Non-derivatized)	splash10-0f6x-2971000000-52370879752b5b63ccc2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edetic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3930000000-da498c10e1988a598601	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edetic Acid GC-MS (4 TMS) - 70eV, Positive	splash10-00dl-9253520000-45cc304de47f6d8bb25f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edetic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edetic 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 - Edetic Acid 10V, Positive-QTOF	splash10-0007-0190000000-ff2f56ae902dbe88ddae	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 20V, Positive-QTOF	splash10-03di-1970000000-6acfba9be031774d58fd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 40V, Positive-QTOF	splash10-0w2i-4980000000-7fb5e96677fc6ff6c029	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 10V, Negative-QTOF	splash10-0006-0090000000-fdc1ce0a492732d97d45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 20V, Negative-QTOF	splash10-0006-0290000000-6ea2ca75f62b63f02ce2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 40V, Negative-QTOF	splash10-053r-8920000000-d825f98fdc0554f6dc69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 10V, Positive-QTOF	splash10-0006-0190000000-c31f2cd2d6c009257aef	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 20V, Positive-QTOF	splash10-03di-0900000000-7aeb329bb5d0bb75f7c8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 40V, Positive-QTOF	splash10-0ika-4900000000-f34d98ee3d0ba2dd49e4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 10V, Negative-QTOF	splash10-0006-0090000000-5ff618f36425e9cee334	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 20V, Negative-QTOF	splash10-0udj-0290000000-9e41e44730ef5a58a845	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edetic Acid 40V, Negative-QTOF	splash10-0btc-6900000000-20eadce392ac9f0f0acd	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00974	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00974	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00974

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5826

KEGG Compound ID

C00284

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Edetate

METLIN ID

Not Available

PubChem Compound

6049

PDB ID

EDT

ChEBI ID

42191

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

Not Available

Enzymes

Enzyme Details

1. Serum paraoxonase/lactonase 3

General function:: Involved in arylesterase activity
Specific function:: Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:: PON3
Uniprot ID:: Q15166
Molecular weight:: 39607.185

References

Pla A, Rodrigo L, Hernandez AF, Gil F, Lopez O: Effect of metal ions and calcium on purified PON1 and PON3 from rat liver. Chem Biol Interact. 2007 Apr 5;167(1):63-70. Epub 2007 Jan 16. [PubMed:17292339 ]

Enzyme Details

2. Adenosine deaminase

General function:: Involved in deaminase activity
Specific function:: Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine. Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, and so contributes indirectly to cellular signaling events. Acts as a positive regulator of T-cell coactivation, by binding DPP4. Its interaction with DPP4 regulates lymphocyte-epithelial cell adhesion.
Gene Name:: ADA
Uniprot ID:: P00813
Molecular weight:: 40764.13

References

Abu-Shady MR, Elshafei AM, el-Beih FM, Mohamed LA: Properties of adenosine deaminase in extracts of Asperigillus terricola. Acta Microbiol Pol. 1994;43(3-4):305-11. [PubMed:7740980 ]

Enzyme Details

3. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Bournique B, Petry M, Gousset G: Usefulness of statistic experimental designs in enzymology: example with recombinant hCYP3A4 and 1A2. Anal Biochem. 1999 Dec 1;276(1):18-26. [PubMed:10585740 ]

Enzyme Details

4. Cytochrome P450 19A1

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:: CYP19A1
Uniprot ID:: P11511
Molecular weight:: 57882.48

References

Moslemi S, Vibet A, Papadopoulos V, Camoin L, Silberzahn P, Gaillard JL: Purification and characterization of equine testicular cytochrome P-450 aromatase: comparison with the human enzyme. Comp Biochem Physiol B Biochem Mol Biol. 1997 Sep;118(1):217-27. [PubMed:9418012 ]
Bellino FL, Holben L: Placental estrogen synthetase (aromatase): evidence for phosphatase-dependent inactivation. Biochem Biophys Res Commun. 1989 Jul 14;162(1):498-504. [PubMed:2546553 ]
Zhang F, Zhou D, Kao YC, Ye J, Chen S: Expression and purification of a recombinant form of human aromatase from Escherichia coli. Biochem Pharmacol. 2002 Nov 1;64(9):1317-24. [PubMed:12392814 ]
Milczarek R, Sokolowska E, Hallmann A, Kaletha K, Klimek J: NADPH- and iron-dependent lipid peroxidation inhibit aromatase activity in human placental microsomes. J Steroid Biochem Mol Biol. 2008 Jun;110(3-5):230-5. doi: 10.1016/j.jsbmb.2007.11.004. Epub 2008 Apr 20. [PubMed:18499441 ]

Showing metabocard for Edetic Acid (HMDB0015109)

MOL for HMDB0015109 (Edetic Acid)

3D MOL for HMDB0015109 (Edetic Acid)

3D SDF for HMDB0015109 (Edetic Acid)

3D-SDF for HMDB0015109 (Edetic Acid)

PDB for HMDB0015109 (Edetic Acid)

3D PDB for HMDB0015109 (Edetic Acid)

SMILES for HMDB0015109 (Edetic Acid)

INCHI for HMDB0015109 (Edetic Acid)

Structure for HMDB0015109 (Edetic Acid)

3D Structure for HMDB0015109 (Edetic Acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References

References