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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:43:27 UTC

Update Date

2021-09-26 22:52:24 UTC

HMDB ID

HMDB0244575

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester

Description

1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester, also known as bapta-am, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-bis(2-aminophenoxy)ethane n,n,n',n'-tetraacetic acid acetoxymethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 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

  Mrv1652309102123432D          

 39 40  0  0  0  0            999 V2000
   -5.0963   -4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -4.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -3.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -4.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -4.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -3.5645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   -4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -5.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -5.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1222   -3.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -3.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -4.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5410   -5.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -5.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7220   -7.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END

HMDB0244575
     RDKit          3D
1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester
 67 68  0  0  0  0  0  0  0  0999 V2000
    8.2148    3.8899    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    2.5405    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    2.1341   -0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    1.8262    1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321    0.6801    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    0.3927    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.1878    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    0.2498   -0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.1128   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -1.3830   -0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.7983   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -2.1843   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -2.5344   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -2.1608   -3.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.3635   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -3.5317    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4603   -0.8674   -0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4867    0.6159   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3950    1.2216    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    1.2934    3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586    1.1833    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5705    0.8915   -0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672    1.9535   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8214   -0.2064   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077    0.7476    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8793    4.5892    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    3.7849    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5550    1.2419    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7885    3.0219   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0477   -0.7405   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395   -2.2663   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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 30 25  1  0
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  5 43  1  0
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 36 65  1  0
 36 66  1  0
 39 67  1  0
M  END

  Mrv1652309102123432D          

 39 40  0  0  0  0            999 V2000
   -5.0963   -4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244575

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O12/c1-17(28)38-16-39-25(35)15-27(14-24(33)34)19-7-3-5-9-21(19)37-11-10-36-20-8-4-2-6-18(20)26(12-22(29)30)13-23(31)32/h2-9H,10-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)

> <INCHI_KEY>
ZYOUCRHWAYJCPN-UHFFFAOYSA-N

> <FORMULA>
C25H28N2O12

> <MOLECULAR_WEIGHT>
548.501

> <EXACT_MASS>
548.16422435

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.474109071465456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5946635046666664

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.674516127386707

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1678958436597386

> <JCHEM_PKA_STRONGEST_BASIC>
-4.568558298010763

> <JCHEM_POLAR_SURFACE_AREA>
189.43999999999997

> <JCHEM_REFRACTIVITY>
131.2914

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244575
     RDKit          3D
1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester
 67 68  0  0  0  0  0  0  0  0999 V2000
    8.2148    3.8899    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    2.5405    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    2.1341   -0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    1.8262    1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321    0.6801    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    0.3927    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.1878    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    0.2498   -0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.1128   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -1.3830   -0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.7983   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -2.1843   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -2.5344   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -2.1608   -3.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.3635   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -3.5317    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -4.4099    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -4.1636    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -2.9784    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.0515    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -0.8674   -0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -0.6665   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.6159   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    0.7650   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    0.9358    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.0450    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    1.2216    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    1.2934    3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586    1.1833    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    1.0097    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    0.8915   -0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672    1.9535   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697    2.9085   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2173    3.2782   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9407    3.4427   -2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -0.2737   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8214   -0.2064   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077    0.7476    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5506   -1.3771   -0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565    4.2890    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793    4.5892    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    3.7849    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837   -0.1949    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4326    0.5014    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.0086    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    0.7363   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -2.6007   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.9035   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441   -1.4237   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -3.7455    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -5.3230    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -4.8779    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -2.7575    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -1.4830   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.7882    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    0.6124   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    1.5041   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    1.0198    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.3109    4.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    1.4298    4.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    1.2419    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.5030   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    2.4806   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885    3.0219   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621   -1.0417    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477   -0.7405   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395   -2.2663   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 20 15  1  0
 30 25  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 32 62  1  0
 32 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 39 67  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.513  -8.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.504 -10.697   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.989  -8.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.478  -8.378   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.465  -7.218   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.954  -7.516   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.456  -8.973   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.940  -6.356   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.429  -6.654   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.068  -8.111   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.116  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.906 -10.562   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.662 -10.712   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.584  -5.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.086  -4.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.099  -2.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.610  -3.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.108  -4.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.095  -5.792   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.592  -7.249   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.579  -8.409   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.077  -9.866   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.588 -10.164   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.601  -9.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.103  -7.547   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.117  -6.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.628  -6.685   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.125  -8.142   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.112  -9.302   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.610 -10.759   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.121 -11.057   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.619 -12.514   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.130 -12.812   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.605 -13.674   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.597 -11.919   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.094 -13.376   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.142 -14.505   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.081 -14.536   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

COMPND    HMDB0244575
HETATM    1  C1  UNL     1       8.215   3.890   0.958  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.637   2.541   0.613  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.713   2.134  -0.549  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.065   1.826   1.562  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.432   0.680   1.828  1.00  0.00           C  
HETATM    6  O3  UNL     1       5.226   0.393   1.284  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.820   0.188   0.017  1.00  0.00           C  
HETATM    8  O4  UNL     1       5.650   0.250  -0.902  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.418  -0.113  -0.352  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.131  -1.383  -0.928  1.00  0.00           N  
HETATM   11  C6  UNL     1       3.584  -1.798  -2.210  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.973  -2.184  -2.383  1.00  0.00           C  
HETATM   13  O5  UNL     1       5.816  -2.534  -1.547  1.00  0.00           O  
HETATM   14  O6  UNL     1       5.457  -2.161  -3.719  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.333  -2.363  -0.207  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.923  -3.532   0.218  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.111  -4.410   0.920  1.00  0.00           C  
HETATM   18  C11 UNL     1       0.781  -4.164   1.197  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.250  -2.978   0.745  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.025  -2.051   0.029  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.460  -0.867  -0.414  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.912  -0.666  -0.092  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.487   0.616  -0.634  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.831   0.765  -0.276  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.394   0.936   0.956  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.702   1.045   2.145  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.395   1.222   3.342  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.768   1.293   3.379  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.459   1.183   2.177  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.773   1.010   1.012  1.00  0.00           C  
HETATM   31  N2  UNL     1      -5.571   0.892  -0.214  1.00  0.00           N  
HETATM   32  C22 UNL     1      -5.467   1.953  -1.145  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.570   2.909  -1.276  1.00  0.00           C  
HETATM   34  O9  UNL     1      -7.217   3.278  -0.275  1.00  0.00           O  
HETATM   35  O10 UNL     1      -6.941   3.443  -2.534  1.00  0.00           O  
HETATM   36  C24 UNL     1      -6.384  -0.274  -0.389  1.00  0.00           C  
HETATM   37  C25 UNL     1      -7.821  -0.206  -0.319  1.00  0.00           C  
HETATM   38  O11 UNL     1      -8.508   0.748   0.011  1.00  0.00           O  
HETATM   39  O12 UNL     1      -8.551  -1.377  -0.672  1.00  0.00           O  
HETATM   40  H1  UNL     1       7.857   4.289   1.903  1.00  0.00           H  
HETATM   41  H2  UNL     1       7.879   4.589   0.166  1.00  0.00           H  
HETATM   42  H3  UNL     1       9.313   3.785   0.996  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.184  -0.195   1.552  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.433   0.501   2.964  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.809  -0.009   0.596  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.051   0.736  -0.989  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.897  -2.601  -2.642  1.00  0.00           H  
HETATM   48  H9  UNL     1       3.390  -0.904  -2.896  1.00  0.00           H  
HETATM   49  H10 UNL     1       6.144  -1.424  -3.889  1.00  0.00           H  
HETATM   50  H11 UNL     1       3.962  -3.746   0.016  1.00  0.00           H  
HETATM   51  H12 UNL     1       2.578  -5.323   1.254  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.176  -4.878   1.753  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.787  -2.757   0.944  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.530  -1.483  -0.606  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.137  -0.788   0.957  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.477   0.612  -1.769  1.00  0.00           H  
HETATM   57  H18 UNL     1      -0.852   1.504  -0.381  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.640   1.020   2.166  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.887   1.311   4.301  1.00  0.00           H  
HETATM   60  H21 UNL     1      -5.322   1.430   4.292  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.555   1.242   2.201  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.337   1.503  -2.175  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.484   2.481  -0.965  1.00  0.00           H  
HETATM   64  H25 UNL     1      -7.789   3.022  -2.947  1.00  0.00           H  
HETATM   65  H26 UNL     1      -5.962  -1.042   0.354  1.00  0.00           H  
HETATM   66  H27 UNL     1      -6.048  -0.741  -1.396  1.00  0.00           H  
HETATM   67  H28 UNL     1      -8.140  -2.266  -0.422  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   43   44
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   45   46
CONECT   10   11   15
CONECT   11   12   47   48
CONECT   12   13   13   14
CONECT   14   49
CONECT   15   16   16   20
CONECT   16   17   50
CONECT   17   18   18   51
CONECT   18   19   52
CONECT   19   20   20   53
CONECT   20   21
CONECT   21   22
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   29   60
CONECT   29   30   30   61
CONECT   30   31
CONECT   31   32   36
CONECT   32   33   62   63
CONECT   33   34   34   35
CONECT   35   64
CONECT   36   37   65   66
CONECT   37   38   38   39
CONECT   39   67
END

HMDB0244575
     RDKit          3D
1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester
 67 68  0  0  0  0  0  0  0  0999 V2000
    8.2148    3.8899    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    2.5405    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    2.1341   -0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    1.8262    1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321    0.6801    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    0.3927    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.1878    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    0.2498   -0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.1128   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -1.3830   -0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.7983   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -2.1843   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -2.5344   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -2.1608   -3.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.3635   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -3.5317    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -4.4099    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -4.1636    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -2.9784    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.0515    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -0.8674   -0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -0.6665   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.6159   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    0.7650   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    0.9358    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.0450    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    1.2216    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    1.2934    3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586    1.1833    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    1.0097    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    0.8915   -0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672    1.9535   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697    2.9085   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2173    3.2782   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9407    3.4427   -2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -0.2737   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8214   -0.2064   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077    0.7476    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5506   -1.3771   -0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565    4.2890    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793    4.5892    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    3.7849    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837   -0.1949    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4326    0.5014    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.0086    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    0.7363   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -2.6007   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.9035   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441   -1.4237   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -3.7455    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -5.3230    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -4.8779    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -2.7575    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -1.4830   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.7882    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    0.6124   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    1.5041   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    1.0198    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.3109    4.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    1.4298    4.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    1.2419    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.5030   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    2.4806   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885    3.0219   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621   -1.0417    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477   -0.7405   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395   -2.2663   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 20 15  1  0
 30 25  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 32 62  1  0
 32 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 39 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Bis(2-aminophenoxy)ethane N,N,n',n'-tetraacetate acetoxymethyl ester	Generator
2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetate	HMDB
BAPTA-am	HMDB
1,2-Bis(O-aminophenoxy)ethane N,N,n',n'-tetraacetic acid acetoxymethyl ester	HMDB

Chemical Formula

C₂₅H₂₈N₂O₁₂

Average Molecular Weight

548.501

Monoisotopic Molecular Weight

548.16422435

IUPAC Name

2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid

Traditional Name

({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C25H28N2O12/c1-17(28)38-16-39-25(35)15-27(14-24(33)34)19-7-3-5-9-21(19)37-11-10-36-20-8-4-2-6-18(20)26(12-22(29)30)13-23(31)32/h2-9H,10-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)

InChI Key

ZYOUCRHWAYJCPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid ester
Alpha-amino acid
Alpha-amino acid or derivatives
Aminophenyl ether
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
Acylal
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Amino acid
Amino acid or derivatives
Carboxylic acid ester
Acetal
Ether
Carboxylic acid
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
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)

Source

Exogenous

Exogenous (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	1.75	ALOGPS
logP	1.59	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.44 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	131.29 m³·mol⁻¹	ChemAxon
Polarizability	52.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.093	30932474
DeepCCS	[M-H]-	210.697	30932474
DeepCCS	[M-2H]-	243.58	30932474
DeepCCS	[M+Na]+	219.143	30932474
AllCCS	[M+H]+	220.7	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	221.9	32859911
AllCCS	[M+Na]+	222.3	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	218.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester	CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O	4542.5	Standard polar	33892256
1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester	CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O	3669.6	Standard non polar	33892256
1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester	CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O	4235.0	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 - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 10V, Positive-QTOF	splash10-0pb9-1105930000-5856c9ea034d4180157e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 20V, Positive-QTOF	splash10-0f6x-1011900000-6ba37de8b655cf662e6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 40V, Positive-QTOF	splash10-0006-1952300000-476270ef5d65871fd14c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 10V, Negative-QTOF	splash10-0aba-3015940000-447fb74282f1735e5bcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 20V, Negative-QTOF	splash10-076r-3022900000-08e70bff8e3fc5d865f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 40V, Negative-QTOF	splash10-0ab9-9458000000-866c615bd54482f0607d	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

2299158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3034747

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 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester (HMDB0244575)

MOL for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D MOL for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D SDF for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D-SDF for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

PDB for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D PDB for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

SMILES for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

INCHI for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

Structure for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D Structure for HMDB0244575 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra