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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:13:35 UTC

Update Date

2021-09-26 23:06:02 UTC

HMDB ID

HMDB0253055

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid

Description

2-({2-[(carboxymethyl)[(2-hydroxyphenyl)methyl]amino]ethyl}[(2-hydroxyphenyl)methyl]amino)acetic acid 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). 2-({2-[(carboxymethyl)[(2-hydroxyphenyl)methyl]amino]ethyl}[(2-hydroxyphenyl)methyl]amino)acetic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n'-bis(2-hydroxybenzyl)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 N,N'-Bis(2-hydroxybenzyl)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

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


  Mrv0541 05041400522D          

 28 29  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0253055
     RDKit          3D
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
 52 53  0  0  0  0  0  0  0  0999 V2000
    0.6667   -1.6987    1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -1.0617    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.2430    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.1656    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.1093    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.6559   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    0.6045   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    0.9548   -0.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.3272    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    3.3688   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    4.5621   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    3.1306   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.7841   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.5716   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -1.2997   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -2.5143   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -2.9600   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -2.2435    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.0640    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.2485    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.5159    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.1329   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.2243   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -1.8625   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -1.3379   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.2345   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    0.3642   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.4547    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.5370    4.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.8580    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -0.5156    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.5691   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.7738   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.3866   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.2878   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    2.4591    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.4415    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.9185   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.5481   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.9314   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.9749   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -3.1123   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -3.9079    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -2.6107    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.6228    2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.5443    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.5810    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.5900   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -2.7303   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036   -1.7903   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    0.2176   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    1.8976    1.0004 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
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19 14  1  0
 27 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
M  END


  Mrv0541 05041400522D          

 28 29  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253055

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC1=CC=CC=C1O)CC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)

> <INCHI_KEY>
GRUVVLWKPGIYEG-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O6

> <MOLECULAR_WEIGHT>
388.4144

> <EXACT_MASS>
388.16343651

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94131642512503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
-2.8572880617757037

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.4875504541591766

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8238011023661049

> <JCHEM_PKA_STRONGEST_BASIC>
10.436700284699855

> <JCHEM_POLAR_SURFACE_AREA>
121.54

> <JCHEM_REFRACTIVITY>
103.36339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253055
     RDKit          3D
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
 52 53  0  0  0  0  0  0  0  0999 V2000
    0.6667   -1.6987    1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -1.0617    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.2430    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.1656    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.1093    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.6559   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    0.6045   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    0.9548   -0.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.3272    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    3.3688   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    4.5621   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    3.1306   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.7841   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.5716   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -1.2997   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -2.5143   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -2.9600   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -2.2435    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.0640    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.2485    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.5159    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.1329   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.2243   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -1.8625   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -1.3379   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.2345   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    0.3642   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.4547    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.5370    4.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.8580    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -0.5156    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.5691   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.7738   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.3866   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.2878   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    2.4591    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.4415    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.9185   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.5481   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.9314   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.9749   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -3.1123   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -3.9079    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -2.6107    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.6228    2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.5443    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.5810    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.5900   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -2.7303   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036   -1.7903   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    0.2176   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    1.8976    1.0004 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
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19 14  1  0
 27 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   15                                                       
CONECT    6    2   16                                                       
CONECT    7    3   17                                                       
CONECT    8    4   18                                                       
CONECT    9   10   21                                                       
CONECT   10    9   22                                                       
CONECT   11   15   21                                                       
CONECT   12   16   22                                                       
CONECT   13   19   21                                                       
CONECT   14   20   22                                                       
CONECT   15    5   11   17                                                  
CONECT   16    6   12   18                                                  
CONECT   17    7   15   23                                                  
CONECT   18    8   16   24                                                  
CONECT   19   13   25   26                                                  
CONECT   20   14   27   28                                                  
CONECT   21    9   11   13                                                  
CONECT   22   10   12   14                                                  
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0253055
HETATM    1  O1  UNL     1       0.667  -1.699   1.132  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.060  -1.062   2.055  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.492  -1.243   3.358  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.061  -0.166   1.824  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.498  -0.109   0.479  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.859   0.656  -0.509  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.509   0.604  -1.017  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.530   0.955  -0.137  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.421   2.327   0.366  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.636   3.369  -0.624  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.242   4.562  -0.393  1.00  0.00           O  
HETATM   12  O4  UNL     1       2.264   3.131  -1.824  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.897   0.784  -0.580  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.444  -0.572  -0.485  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.933  -1.300  -1.550  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.606  -2.514  -1.370  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.758  -2.960  -0.073  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.277  -2.243   0.998  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.636  -1.064   0.828  1.00  0.00           C  
HETATM   20  O5  UNL     1       3.116  -0.248   1.881  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.865   0.516   0.604  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.811  -0.133  -0.294  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.458  -1.224  -1.039  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.367  -1.862  -1.867  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.640  -1.338  -1.895  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.040  -0.235  -1.156  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.087   0.364  -0.343  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.435   1.455   0.423  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.600  -0.537   4.086  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.843   0.858   2.154  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.913  -0.516   2.479  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.555   0.569  -1.447  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.081   1.774  -0.218  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.774  -0.387  -1.474  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.535   1.288  -1.937  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.521   2.459   0.975  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.289   2.442   1.117  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.798   3.919  -2.243  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.553   1.548  -0.190  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.809   0.931  -1.738  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.816  -0.975  -2.576  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.987  -3.112  -2.205  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.320  -3.908   0.089  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.363  -2.611   2.025  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.184  -0.623   2.864  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.182   0.544   1.646  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.735   1.581   0.273  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.430  -1.590  -0.956  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.062  -2.730  -2.435  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.404  -1.790  -2.518  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.011   0.218  -1.177  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.701   1.898   1.000  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   21
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   13
CONECT    9   10   36   37
CONECT   10   11   11   12
CONECT   12   38
CONECT   13   14   39   40
CONECT   14   15   15   19
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20
CONECT   20   45
CONECT   21   22   46   47
CONECT   22   23   23   27
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   28
CONECT   28   52
END

HMDB0253055
     RDKit          3D
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
 52 53  0  0  0  0  0  0  0  0999 V2000
    0.6667   -1.6987    1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -1.0617    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.2430    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.1656    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.1093    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.6559   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    0.6045   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    0.9548   -0.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.3272    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    3.3688   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    4.5621   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    3.1306   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.7841   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.5716   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -1.2997   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -2.5143   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -2.9600   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -2.2435    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.0640    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.2485    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.5159    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.1329   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.2243   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -1.8625   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -1.3379   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.2345   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    0.3642   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.4547    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.5370    4.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.8580    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -0.5156    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.5691   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.7738   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.3866   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.2878   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    2.4591    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.4415    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.9185   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.5481   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.9314   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.9749   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -3.1123   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -3.9079    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -2.6107    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.6228    2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.5443    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.5810    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.5900   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -2.7303   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036   -1.7903   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    0.2176   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    1.8976    1.0004 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
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19 14  1  0
 27 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({2-[(carboxymethyl)[(2-hydroxyphenyl)methyl]amino]ethyl}[(2-hydroxyphenyl)methyl]amino)acetate	Generator
N,N'-bis(2-hydroxybenzyl)ethylenediamine diacetic acid	MeSH
N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,n'-diacetic acid	MeSH

Chemical Formula

C₂₀H₂₄N₂O₆

Average Molecular Weight

388.4144

Monoisotopic Molecular Weight

388.16343651

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCN(CC(O)=O)CC1=CC=CC=C1O)CC1=CC=CC=C1O

InChI Identifier

InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)

InChI Key

GRUVVLWKPGIYEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Benzylamine
Phenylmethylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.28	ALOGPS
logP	-2.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	10.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.54 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	103.36 m³·mol⁻¹	ChemAxon
Polarizability	38.94 Å³	ChemAxon
Number of Rings	2	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]+	179.28	30932474
DeepCCS	[M-H]-	176.922	30932474
DeepCCS	[M-2H]-	210.731	30932474
DeepCCS	[M+Na]+	186.071	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	188.5	32859911
AllCCS	[M+Na-2H]-	188.7	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid	OC(=O)CN(CCN(CC(O)=O)CC1=CC=CC=C1O)CC1=CC=CC=C1O	4284.9	Standard polar	33892256
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid	OC(=O)CN(CCN(CC(O)=O)CC1=CC=CC=C1O)CC1=CC=CC=C1O	2575.6	Standard non polar	33892256
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid	OC(=O)CN(CCN(CC(O)=O)CC1=CC=CC=C1O)CC1=CC=CC=C1O	3425.4	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 - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-4912000000-4b2c7528057e6606ea7d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-04	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 - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid 10V, Positive-QTOF	splash10-000i-0219000000-131969c8336ffa6842fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid 20V, Positive-QTOF	splash10-0a4i-2932000000-7543138c79fac0a4a549	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid 40V, Positive-QTOF	splash10-0a4i-3900000000-d998a8b702a4cc1530b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid 10V, Negative-QTOF	splash10-0019-0789000000-5529da7b0f8d27a6b615	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid 20V, Negative-QTOF	splash10-052r-3693000000-e8da85ee9bf17bb57d59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid 40V, Negative-QTOF	splash10-0596-9860000000-349394b5bdf1223e2b96	2021-10-12	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

37336

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 N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid (HMDB0253055)

MOL for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D MOL for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D SDF for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D-SDF for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

PDB for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D PDB for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

SMILES for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

INCHI for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

Structure for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D Structure for HMDB0253055 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra