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Showing metabocard for Ethylenediamine-N,N'-diacetic acid (HMDB0246968)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:59:21 UTC
Update Date2021-09-26 22:56:23 UTC
HMDB IDHMDB0246968
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthylenediamine-N,N'-diacetic acid
Descriptionethylenediaminediacetic acid, also known as ethylenediamine-N,n'-di(acetate) or 1,2-bis(carboxymethylamino)ethane, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). ethylenediaminediacetic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on ethylenediaminediacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylenediamine-n,n'-diacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylenediamine-N,N'-diacetic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246968 (Ethylenediamine-N,N'-diacetic acid)


  Mrv1652309112101592D          

 12 11  0  0  0  0            999 V2000
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  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
M  END
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3D MOL for HMDB0246968 (Ethylenediamine-N,N'-diacetic acid)

HMDB0246968
     RDKit          3D
Ethylenediamine-N,N'-diacetic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.8349   -1.1506   -1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    0.0023   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    0.8288   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.5217   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -0.1586   -0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    0.5966    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.2754    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1299    0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -1.1160    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -0.7858   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -1.1817   -1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    0.1056   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.8178   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    1.6079   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.5360    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.1541    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.5669    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.6494    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.5912   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    0.9241    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.7081    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -2.1376    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -0.3865    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.8853    0.6493 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
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
M  END
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3D SDF for HMDB0246968 (Ethylenediamine-N,N'-diacetic acid)


  Mrv1652309112101592D          

 12 11  0  0  0  0            999 V2000
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  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
M  END
> <DATABASE_ID>
HMDB0246968

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNCCNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
IFQUWYZCAGRUJN-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4

> <MOLECULAR_WEIGHT>
176.172

> <EXACT_MASS>
176.079706874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.984871467029087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.53

> <JCHEM_LOGP>
-6.371079355791273

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.105492841001186

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.357033032525246

> <JCHEM_PKA_STRONGEST_BASIC>
9.870666106575875

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
39.587

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246968 (Ethylenediamine-N,N'-diacetic acid)

HMDB0246968
     RDKit          3D
Ethylenediamine-N,N'-diacetic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.8349   -1.1506   -1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    0.0023   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    0.8288   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.5217   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -0.1586   -0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    0.5966    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.2754    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1299    0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -1.1160    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -0.7858   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -1.1817   -1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    0.1056   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.8178   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    1.6079   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.5360    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.1541    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.5669    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.6494    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.5912   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    0.9241    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.7081    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -2.1376    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -0.3865    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.8853    0.6493 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
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0246968 (Ethylenediamine-N,N'-diacetic acid)

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      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.264   4.771   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0246968 (Ethylenediamine-N,N'-diacetic acid)

COMPND    HMDB0246968
HETATM    1  O1  UNL     1      -3.835  -1.151  -1.274  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.804   0.002  -0.812  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.924   0.829  -1.074  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.687   0.522  -0.051  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.410  -0.159  -0.247  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.516   0.597   0.669  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.905   0.275   0.584  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.255  -1.130   0.860  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.734  -1.116   1.059  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.454  -0.786  -0.180  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.173  -1.182  -1.281  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.588   0.106  -0.003  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.768   1.818  -1.148  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.514   1.608  -0.300  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.852   0.536   1.074  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.482  -1.154   0.154  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.932   0.567   1.696  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.653   1.649   0.228  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.363   0.591  -0.398  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.448   0.924   1.328  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.076  -1.708   0.023  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.021  -2.138   1.413  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.957  -0.386   1.843  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.404   0.885   0.649  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5   14   15
CONECT    5    6   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21
CONECT    9   10   22   23
CONECT   10   11   11   12
CONECT   12   24
END
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SMILES for HMDB0246968 (Ethylenediamine-N,N'-diacetic acid)

OC(=O)CNCCNCC(O)=O
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INCHI for HMDB0246968 (Ethylenediamine-N,N'-diacetic acid)

InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
((2-[(Carboxymethyl)amino]ethyl)amino)acetic acidChEBI
1,2-Bis(carboxymethylamino)ethaneChEBI
2,2'-(Ethane-1,2-diyldiazanediyl)diacetic acidChEBI
EDDAChEBI
Ethylenediamine-N,n'-di(acetic acid)ChEBI
Ethylenediamine-N,n'-diacetic acidChEBI
N,N'-ethylenediaminediacetic acidChEBI
N,N'-ethylenediglycineChEBI
((2-[(Carboxymethyl)amino]ethyl)amino)acetateGenerator
2,2'-(Ethane-1,2-diyldiazanediyl)diacetateGenerator
Ethylenediamine-N,n'-di(acetate)Generator
Ethylenediamine-N,n'-diacetateGenerator
N,N'-ethylenediaminediacetateGenerator
EthylenediaminediacetateGenerator
EDDA copper saltMeSH
EDDA disodium saltMeSH
EDDA monosodium saltMeSH
EDDA-ZNMeSH
EDDA-maganeeseMeSH
Fe(III)-eddaMeSH
Fe(III)-ethylenediamine-N,n'-diacetateMeSH
NiEDDAMeSH
Iron(2+)-eddaMeSH
Zinc-eddaMeSH
Chemical FormulaC6H12N2O4
Average Molecular Weight176.172
Monoisotopic Molecular Weight176.079706874
IUPAC Name2-({2-[(carboxymethyl)amino]ethyl}amino)acetic acid
Traditional Name({2-[(carboxymethyl)amino]ethyl}amino)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNCCNCC(O)=O
InChI Identifier
InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)
InChI KeyIFQUWYZCAGRUJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Secondary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-3.5ALOGPS
logP-6.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
pKa (Strongest Basic)9.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity39.59 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.13530932474
DeepCCS[M-H]-127.47330932474
DeepCCS[M-2H]-164.35630932474
DeepCCS[M+Na]+139.69930932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethylenediamine-N,N'-diacetic acidOC(=O)CNCCNCC(O)=O2767.5Standard polar33892256
Ethylenediamine-N,N'-diacetic acidOC(=O)CNCCNCC(O)=O1695.7Standard non polar33892256
Ethylenediamine-N,N'-diacetic acidOC(=O)CNCCNCC(O)=O1752.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethylenediamine-N,N'-diacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CNCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1861.5Semi standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CNCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1908.3Standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CNCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2188.7Standard polar33892256
Ethylenediamine-N,N'-diacetic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C1928.0Semi standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C1975.4Standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C2305.1Standard polar33892256
Ethylenediamine-N,N'-diacetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1958.7Semi standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1987.9Standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2063.3Standard polar33892256
Ethylenediamine-N,N'-diacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2560.6Semi standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2484.6Standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2480.5Standard polar33892256
Ethylenediamine-N,N'-diacetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2626.8Semi standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2513.0Standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2576.6Standard polar33892256
Ethylenediamine-N,N'-diacetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2868.7Semi standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2703.5Standard non polar33892256
Ethylenediamine-N,N'-diacetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2516.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9400000000-11dccb35aa9386a7fda22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylenediamine-N,N'-diacetic acid 10V, Positive-QTOFsplash10-0pb9-3900000000-58b397e893861206c34c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylenediamine-N,N'-diacetic acid 20V, Positive-QTOFsplash10-0pbi-9300000000-35db291cc366ccb82c922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylenediamine-N,N'-diacetic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-2860813aa0a21b5741fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylenediamine-N,N'-diacetic acid 10V, Negative-QTOFsplash10-004i-0900000000-d87ae43f0ec639a521aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylenediamine-N,N'-diacetic acid 20V, Negative-QTOFsplash10-00fr-6900000000-e847ed83b275f898b72e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylenediamine-N,N'-diacetic acid 40V, Negative-QTOFsplash10-007o-9000000000-c035edd8bda24ae1f3522021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID55826
KEGG Compound IDNot Available
BioCyc IDCPD-18915
BiGG IDNot Available
Wikipedia LinkEthylenediaminediacetic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID132240
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]