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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:54:42 UTC

Update Date

2021-09-26 23:06:42 UTC

HMDB ID

HMDB0253463

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid

Description

2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid, also known as indo 1, 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 a significant number of articles have been published on 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-(bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1h-indole-6-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic 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


  Mrv1652309112113552D          

 47 50  0  0  0  0            999 V2000
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

HMDB0253463
     RDKit          3D
2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphen...
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.3490    3.3614   -3.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    2.9216   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0575    1.0422   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 76  1  0
 46 77  1  0
 47 78  1  0
M  END


  Mrv1652309112113552D          

 47 50  0  0  0  0            999 V2000
   -6.9288   -9.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7854   -8.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2144   -8.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -7.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -6.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5514   -8.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3565   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -8.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -7.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8006  -12.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256  -12.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381  -12.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881  -13.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369  -13.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006  -14.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -6.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -4.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -5.1800    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253463

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(OCCOC2=C(C=CC(=C2)C2=CC3=C(N2)C=C(C=C3)C(O)=O)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)

> <INCHI_KEY>
AMHAQOBUZCQMHN-UHFFFAOYSA-N

> <FORMULA>
C32H31N3O12

> <MOLECULAR_WEIGHT>
649.609

> <EXACT_MASS>
649.19077345

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.50564976054672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[bis(carboxymethyl)amino]-3-(2-{2-[bis(carboxymethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.424637883999999

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.51813647072502

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0985057478481677

> <JCHEM_POLAR_SURFACE_AREA>
227.22999999999996

> <JCHEM_REFRACTIVITY>
164.6666000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indo-1

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253463
     RDKit          3D
2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphen...
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.3490    3.3614   -3.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    2.9216   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    3.7167   -1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    3.2800   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    2.0595    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.6415    1.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    1.2675    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244   -0.1633    2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -0.7062    3.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471   -1.0207    1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7888    1.6921   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    4.3836   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0575    1.0422   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 78  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -12.934 -17.369   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.600 -16.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.266 -17.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.933 -16.599   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.933 -15.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.266 -14.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.600 -15.059   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -7.599 -14.289   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -7.599 -12.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.265 -11.979   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.265 -10.439   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.932 -12.749   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.096 -14.428   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.096 -15.968   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.430 -16.738   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.763 -16.738   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.599 -17.369   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.265 -16.599   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.265 -15.059   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.932 -14.289   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.598 -15.059   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.264 -14.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.931 -15.059   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.931 -16.599   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.264 -17.369   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.598 -16.599   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.264 -18.909   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.510 -19.815   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.034 -21.279   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.494 -21.279   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.019 -19.815   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.724 -22.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.494 -23.947   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.034 -23.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.804 -22.613   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.724 -25.280   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.816 -25.280   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.494 -26.614   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -2.264 -12.749   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -3.598 -11.979   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.598 -10.439   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.264  -9.669   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.932  -9.669   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.931 -11.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.931 -10.439   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.557  -9.033   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.403  -9.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   27                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   29                                                       
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   22   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0253463
HETATM    1  C1  UNL     1      -2.349   3.361  -3.518  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.064   2.922  -2.271  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.000   3.717  -1.653  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.636   3.280  -0.508  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.379   2.059   0.068  1.00  0.00           C  
HETATM    6  N1  UNL     1      -5.044   1.641   1.232  1.00  0.00           N  
HETATM    7  C6  UNL     1      -4.415   1.268   2.461  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.624  -0.163   2.716  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.103  -0.706   3.758  1.00  0.00           O  
HETATM   10  O2  UNL     1      -5.347  -1.021   1.931  1.00  0.00           O  
HETATM   11  C8  UNL     1      -6.500   1.598   1.216  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.113   2.628   2.062  1.00  0.00           C  
HETATM   13  O3  UNL     1      -8.366   2.662   2.145  1.00  0.00           O  
HETATM   14  O4  UNL     1      -6.369   3.559   2.768  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.426   1.245  -0.556  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.200   0.058   0.034  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.380  -1.009  -0.206  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.895  -0.762  -0.148  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.216  -1.973  -0.419  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.146  -2.102  -0.446  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.983  -1.006  -0.202  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.351  -1.137  -0.230  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.209   0.026   0.027  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.588   0.066   0.044  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.030   1.343   0.324  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.301   1.885   0.449  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.402   3.213   0.737  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.266   3.969   0.894  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.433   5.392   1.203  1.00  0.00           C  
HETATM   30  O7  UNL     1       7.553   5.913   1.324  1.00  0.00           O  
HETATM   31  O8  UNL     1       5.300   6.199   1.368  1.00  0.00           O  
HETATM   32  C23 UNL     1       5.024   3.434   0.770  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.888   2.094   0.479  1.00  0.00           C  
HETATM   34  N2  UNL     1       3.817   1.285   0.298  1.00  0.00           N  
HETATM   35  C25 UNL     1       3.886  -2.368  -0.504  1.00  0.00           C  
HETATM   36  C26 UNL     1       3.096  -3.484  -0.753  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.702  -3.335  -0.721  1.00  0.00           C  
HETATM   38  N3  UNL     1       0.818  -4.400  -0.989  1.00  0.00           N  
HETATM   39  C28 UNL     1       0.028  -4.421  -2.233  1.00  0.00           C  
HETATM   40  C29 UNL     1       0.495  -5.512  -3.093  1.00  0.00           C  
HETATM   41  O9  UNL     1      -0.084  -5.659  -4.216  1.00  0.00           O  
HETATM   42  O10 UNL     1       1.512  -6.395  -2.786  1.00  0.00           O  
HETATM   43  C30 UNL     1       0.648  -5.486  -0.088  1.00  0.00           C  
HETATM   44  C31 UNL     1       1.380  -5.356   1.186  1.00  0.00           C  
HETATM   45  O11 UNL     1       2.037  -4.356   1.538  1.00  0.00           O  
HETATM   46  O12 UNL     1       1.362  -6.427   2.114  1.00  0.00           O  
HETATM   47  C32 UNL     1      -2.789   1.692  -1.711  1.00  0.00           C  
HETATM   48  H1  UNL     1      -1.974   4.384  -3.344  1.00  0.00           H  
HETATM   49  H2  UNL     1      -3.085   3.386  -4.348  1.00  0.00           H  
HETATM   50  H3  UNL     1      -1.562   2.625  -3.743  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.248   4.686  -2.055  1.00  0.00           H  
HETATM   52  H5  UNL     1      -5.383   3.941  -0.036  1.00  0.00           H  
HETATM   53  H6  UNL     1      -4.934   1.811   3.293  1.00  0.00           H  
HETATM   54  H7  UNL     1      -3.357   1.581   2.543  1.00  0.00           H  
HETATM   55  H8  UNL     1      -6.015  -1.675   2.268  1.00  0.00           H  
HETATM   56  H9  UNL     1      -6.854   1.774   0.165  1.00  0.00           H  
HETATM   57  H10 UNL     1      -6.916   0.604   1.475  1.00  0.00           H  
HETATM   58  H11 UNL     1      -6.503   3.780   3.734  1.00  0.00           H  
HETATM   59  H12 UNL     1      -2.564  -1.881   0.478  1.00  0.00           H  
HETATM   60  H13 UNL     1      -2.641  -1.444  -1.223  1.00  0.00           H  
HETATM   61  H14 UNL     1      -0.538  -0.013  -0.833  1.00  0.00           H  
HETATM   62  H15 UNL     1      -0.632  -0.430   0.890  1.00  0.00           H  
HETATM   63  H16 UNL     1       1.569  -0.042   0.012  1.00  0.00           H  
HETATM   64  H17 UNL     1       6.216  -0.795  -0.138  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.178   1.269   0.322  1.00  0.00           H  
HETATM   66  H19 UNL     1       8.399   3.654   0.839  1.00  0.00           H  
HETATM   67  H20 UNL     1       5.356   6.924   2.070  1.00  0.00           H  
HETATM   68  H21 UNL     1       4.114   4.040   0.895  1.00  0.00           H  
HETATM   69  H22 UNL     1       2.815   1.610   0.362  1.00  0.00           H  
HETATM   70  H23 UNL     1       4.957  -2.525  -0.539  1.00  0.00           H  
HETATM   71  H24 UNL     1       3.521  -4.456  -0.968  1.00  0.00           H  
HETATM   72  H25 UNL     1      -1.028  -4.624  -1.911  1.00  0.00           H  
HETATM   73  H26 UNL     1       0.046  -3.445  -2.733  1.00  0.00           H  
HETATM   74  H27 UNL     1       2.395  -6.458  -3.253  1.00  0.00           H  
HETATM   75  H28 UNL     1       0.959  -6.469  -0.519  1.00  0.00           H  
HETATM   76  H29 UNL     1      -0.443  -5.592   0.210  1.00  0.00           H  
HETATM   77  H30 UNL     1       2.254  -6.694   2.479  1.00  0.00           H  
HETATM   78  H31 UNL     1      -2.057   1.042  -2.196  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3   47
CONECT    3    4   51
CONECT    4    5    5   52
CONECT    5    6   15
CONECT    6    7   11
CONECT    7    8   53   54
CONECT    8    9    9   10
CONECT   10   55
CONECT   11   12   56   57
CONECT   12   13   13   14
CONECT   14   58
CONECT   15   16   47   47
CONECT   16   17
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20
CONECT   20   21   21   37
CONECT   21   22   63
CONECT   22   23   35   35
CONECT   23   24   24   34
CONECT   24   25   64
CONECT   25   26   26   33
CONECT   26   27   65
CONECT   27   28   28   66
CONECT   28   29   32
CONECT   29   30   30   31
CONECT   31   67
CONECT   32   33   33   68
CONECT   33   34
CONECT   34   69
CONECT   35   36   70
CONECT   36   37   37   71
CONECT   37   38
CONECT   38   39   43
CONECT   39   40   72   73
CONECT   40   41   41   42
CONECT   42   74
CONECT   43   44   75   76
CONECT   44   45   45   46
CONECT   46   77
CONECT   47   78
END

HMDB0253463
     RDKit          3D
2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphen...
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.3490    3.3614   -3.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    2.9216   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    3.7167   -1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    3.2800   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    2.0595    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.6415    1.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    1.2675    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244   -0.1633    2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -0.7062    3.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471   -1.0207    1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004    1.5983    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1130    2.6285    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3660    2.6619    2.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    3.5589    2.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    1.2446   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    0.0583    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -1.0094   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -0.7620   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.9730   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -2.1019   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -1.0064   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -1.1369   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.0255    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    0.0660    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303    1.3425    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    1.8854    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    3.2127    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    3.9690    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    5.3915    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5534    5.9130    1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    6.1995    1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    3.4342    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    2.0942    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    1.2855    0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -2.3682   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -3.4836   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -3.3348   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -4.4002   -0.9889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -4.4214   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -5.5122   -3.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -5.6586   -4.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -6.3948   -2.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -5.4858   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -5.3555    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -4.3557    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -6.4265    2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    1.6921   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    4.3836   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    3.3859   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    2.6250   -3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    4.6859   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    3.9409   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    1.8114    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    1.5813    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153   -1.6752    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    1.7735    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    0.6038    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    3.7804    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.8811    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -1.4437   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -0.0130   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.4302    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -0.0423    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -0.7947   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    1.2685    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3990    3.6538    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    6.9242    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    4.0396    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    1.6097    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -2.5245   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -4.4562   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -4.6242   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.4448   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -6.4578   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -6.4687   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -5.5918    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -6.6943    2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.0422   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  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
 29 31  1  0
 28 32  1  0
 32 33  2  0
 33 34  1  0
 22 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 15 47  2  0
 47  2  1  0
 37 20  1  0
 34 23  1  0
 33 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  7 53  1  0
  7 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 31 67  1  0
 32 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 39 72  1  0
 39 73  1  0
 42 74  1  0
 43 75  1  0
 43 76  1  0
 46 77  1  0
 47 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Indo 1	ChEBI
2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylate	Generator
Indo-1	MeSH

Chemical Formula

C₃₂H₃₁N₃O₁₂

Average Molecular Weight

649.609

Monoisotopic Molecular Weight

649.19077345

IUPAC Name

2-{4-[bis(carboxymethyl)amino]-3-(2-{2-[bis(carboxymethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylic acid

Traditional Name

indo-1

CAS Registry Number

Not Available

SMILES

CC1=CC(OCCOC2=C(C=CC(=C2)C2=CC3=C(N2)C=C(C=C3)C(O)=O)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)

InChI Key

AMHAQOBUZCQMHN-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
2-phenylindole
Indolecarboxylic acid
Indolecarboxylic acid derivative
2-phenylpyrrole
Alpha-amino acid
Alpha-amino acid or derivatives
Aminophenyl ether
Indole or derivatives
Indole
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Phenol ether
Phenoxy compound
Tertiary aliphatic/aromatic amine
Toluene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Tertiary amine
Amino acid or derivatives
Amino acid
Organoheterocyclic compound
Ether
Carboxylic acid
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indoles (CHEBI:52084 )

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	2.38	ALOGPS
logP	3.42	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	227.23 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	164.67 m³·mol⁻¹	ChemAxon
Polarizability	65.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	241.095	30932474
DeepCCS	[M-H]-	239.27	30932474
DeepCCS	[M-2H]-	272.512	30932474
DeepCCS	[M+Na]+	246.701	30932474
AllCCS	[M+H]+	246.6	32859911
AllCCS	[M+H-H2O]+	245.5	32859911
AllCCS	[M+NH4]+	247.5	32859911
AllCCS	[M+Na]+	247.7	32859911
AllCCS	[M-H]-	241.2	32859911
AllCCS	[M+Na-2H]-	243.7	32859911
AllCCS	[M+HCOO]-	246.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid	CC1=CC(OCCOC2=C(C=CC(=C2)C2=CC3=C(N2)C=C(C=C3)C(O)=O)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O	5934.2	Standard polar	33892256
2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid	CC1=CC(OCCOC2=C(C=CC(=C2)C2=CC3=C(N2)C=C(C=C3)C(O)=O)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O	4383.2	Standard non polar	33892256
2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid	CC1=CC(OCCOC2=C(C=CC(=C2)C2=CC3=C(N2)C=C(C=C3)C(O)=O)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O	6136.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TBDMS_1_3) - 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 - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid 10V, Positive-QTOF	splash10-0f89-0011039000-e24e03663c9ffb6ca9c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid 20V, Positive-QTOF	splash10-0f7x-0003197000-70e7393899b928db208d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid 40V, Positive-QTOF	splash10-116s-3509370000-9daccdbfe76ec66e3b2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid 10V, Negative-QTOF	splash10-052f-0000093000-72557d96c50b8cef0774	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid 20V, Negative-QTOF	splash10-07bu-1004092000-a717bbe8e8afa1131de9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid 40V, Negative-QTOF	splash10-000f-9002262000-92faddd873c4b913b24b	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

94791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105060

PDB ID

Not Available

ChEBI ID

52084

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 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid (HMDB0253463)

MOL for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

3D MOL for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

3D SDF for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

3D-SDF for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

PDB for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

3D PDB for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

SMILES for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

INCHI for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

Structure for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

3D Structure for HMDB0253463 (2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra