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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:37:20 UTC

Update Date

2021-09-26 23:02:06 UTC

HMDB ID

HMDB0250558

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Description

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid, also known as 2-(4-((3-maleimidopropionyl)amino)butyl)-1,4,7,10-tetraazacyclododecanetetraacetic acid or 12N4 macrocycle, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[4,7,10-tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic 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

  Mrv1652309112109372D          

 44 45  0  0  0  0            999 V2000
   -7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3129    1.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7461    2.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9223   -3.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3025   -3.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0250558
     RDKit          3D
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]bu...
 86 87  0  0  0  0  0  0  0  0999 V2000
   -6.2239   -2.7838   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377   -2.4856    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0205   -3.3344    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2733    0.5311    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    1.8115    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    1.9938   -0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    2.8296   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3417   -0.9825   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4404   -2.5062   -0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3484   -1.4965    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5216   -3.8158   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7983    3.2016   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5998   -3.3228    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -3.2148   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -1.7360    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -0.1994    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6206   -2.5738    0.8163 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
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  8 13  1  0
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 44  5  1  0
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 42 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 44 86  1  0
M  END

  Mrv1652309112109372D          

 44 45  0  0  0  0            999 V2000
   -7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250558

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N6O11/c34-21(6-8-33-22(35)4-5-23(33)36)28-7-2-1-3-20-15-31(18-26(41)42)12-11-29(16-24(37)38)9-10-30(17-25(39)40)13-14-32(20)19-27(43)44/h4-5,20H,1-3,6-19H2,(H,28,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)

> <INCHI_KEY>
YSFRJBOYSGQQJZ-UHFFFAOYSA-N

> <FORMULA>
C27H42N6O11

> <MOLECULAR_WEIGHT>
626.664

> <EXACT_MASS>
626.291156196

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.786355714146126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4,7,10-tris(carboxymethyl)-5-{4-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]butyl}-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-7.941865234141297

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-0.07214555864619054

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3966045708477033

> <JCHEM_PKA_STRONGEST_BASIC>
9.760823460039262

> <JCHEM_POLAR_SURFACE_AREA>
228.64

> <JCHEM_REFRACTIVITY>
153.97800000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,7,10-tris(carboxymethyl)-5-{4-[3-(2,5-dioxopyrrol-1-yl)propanamido]butyl}-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250558
     RDKit          3D
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]bu...
 86 87  0  0  0  0  0  0  0  0999 V2000
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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     -13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.186  -2.104   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -11.852  -2.874   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -11.082  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.542  -4.207   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.772  -2.874   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.438  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.438  -0.564   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.772   0.206   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.542   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.082   1.540   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -11.852   0.206   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -12.941   1.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.429   0.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -15.517   1.986   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -14.827  -0.591   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.683   1.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.082   2.783   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.569   3.181   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.993   3.872   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.771  -2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.104  -2.104   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.770  -2.874   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.231  -2.104   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.565  -2.874   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.972  -2.247   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.292  -0.741   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.002  -3.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.232  -4.725   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.726  -4.405   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.581  -5.436   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.683  -3.963   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.082  -5.450   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.993  -6.539   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.569  -5.849   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.941  -3.963   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.542  -5.450   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.055  -5.849   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.631  -6.539   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    1   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    7   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37    6   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0250558
HETATM    1  O1  UNL     1      -6.224  -2.784  -0.788  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.938  -2.486   0.201  1.00  0.00           C  
HETATM    3  O2  UNL     1      -8.021  -3.334   0.426  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.675  -1.340   1.068  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.446  -0.628   0.782  1.00  0.00           N  
HETATM    6  C3  UNL     1      -5.273   0.531   1.583  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.232   1.812   0.780  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.096   1.994  -0.057  1.00  0.00           N  
HETATM    9  C5  UNL     1      -4.408   2.830  -1.203  1.00  0.00           C  
HETATM   10  C6  UNL     1      -5.308   2.106  -2.107  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.741   2.698  -3.157  1.00  0.00           O  
HETATM   12  O4  UNL     1      -5.752   0.811  -1.944  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.021   2.576   0.726  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.681   2.529   0.096  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.247   1.334  -0.498  1.00  0.00           N  
HETATM   16  C9  UNL     1      -0.905   1.401  -1.867  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.295   2.206  -2.191  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.973   2.868  -1.371  1.00  0.00           O  
HETATM   19  O6  UNL     1       0.740   2.257  -3.516  1.00  0.00           O  
HETATM   20  C11 UNL     1      -0.695   0.310   0.300  1.00  0.00           C  
HETATM   21  C12 UNL     1       0.821   0.325   0.363  1.00  0.00           C  
HETATM   22  C13 UNL     1       1.365  -0.774   1.236  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.876  -0.703   1.236  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.422   0.595   1.727  1.00  0.00           C  
HETATM   25  N4  UNL     1       4.876   0.524   1.701  1.00  0.00           N  
HETATM   26  C16 UNL     1       5.645   0.305   0.549  1.00  0.00           C  
HETATM   27  O7  UNL     1       5.103   0.161  -0.567  1.00  0.00           O  
HETATM   28  C17 UNL     1       7.138   0.247   0.698  1.00  0.00           C  
HETATM   29  C18 UNL     1       7.721  -0.102  -0.670  1.00  0.00           C  
HETATM   30  N5  UNL     1       9.163  -0.197  -0.623  1.00  0.00           N  
HETATM   31  C19 UNL     1      10.076   0.851  -0.855  1.00  0.00           C  
HETATM   32  O8  UNL     1       9.849   2.055  -1.143  1.00  0.00           O  
HETATM   33  C20 UNL     1      11.436   0.309  -0.705  1.00  0.00           C  
HETATM   34  C21 UNL     1      11.342  -0.982  -0.402  1.00  0.00           C  
HETATM   35  C22 UNL     1       9.942  -1.369  -0.334  1.00  0.00           C  
HETATM   36  O9  UNL     1       9.440  -2.506  -0.074  1.00  0.00           O  
HETATM   37  C23 UNL     1      -1.202  -1.045  -0.173  1.00  0.00           C  
HETATM   38  N6  UNL     1      -1.909  -1.788   0.783  1.00  0.00           N  
HETATM   39  C24 UNL     1      -1.670  -3.160   0.942  1.00  0.00           C  
HETATM   40  C25 UNL     1      -2.052  -4.049  -0.154  1.00  0.00           C  
HETATM   41  O10 UNL     1      -1.899  -5.290  -0.025  1.00  0.00           O  
HETATM   42  O11 UNL     1      -2.577  -3.571  -1.335  1.00  0.00           O  
HETATM   43  C26 UNL     1      -3.094  -1.236   1.341  1.00  0.00           C  
HETATM   44  C27 UNL     1      -4.348  -1.497   0.592  1.00  0.00           C  
HETATM   45  H1  UNL     1      -8.522  -3.816  -0.313  1.00  0.00           H  
HETATM   46  H2  UNL     1      -7.537  -0.636   1.065  1.00  0.00           H  
HETATM   47  H3  UNL     1      -6.594  -1.705   2.135  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.258   0.638   2.165  1.00  0.00           H  
HETATM   49  H5  UNL     1      -4.538   0.477   2.394  1.00  0.00           H  
HETATM   50  H6  UNL     1      -6.152   1.781   0.132  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.299   2.689   1.455  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.014   3.681  -0.774  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.541   3.306  -1.663  1.00  0.00           H  
HETATM   54  H10 UNL     1      -6.704   0.551  -2.156  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.044   2.120   1.726  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.243   3.677   0.904  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.957   2.942   0.841  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.689   3.328  -0.714  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.753   1.922  -2.408  1.00  0.00           H  
HETATM   60  H16 UNL     1      -0.877   0.403  -2.358  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.798   3.202  -3.919  1.00  0.00           H  
HETATM   62  H18 UNL     1      -1.029   0.448   1.346  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.312   0.256  -0.603  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.141   1.280   0.842  1.00  0.00           H  
HETATM   65  H21 UNL     1       1.137  -1.792   0.802  1.00  0.00           H  
HETATM   66  H22 UNL     1       1.043  -0.705   2.294  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.256  -0.936   0.210  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.310  -1.535   1.868  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.023   0.839   2.708  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.162   1.365   0.948  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.351   0.647   2.625  1.00  0.00           H  
HETATM   72  H28 UNL     1       7.514   1.235   0.981  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.374  -0.560   1.403  1.00  0.00           H  
HETATM   74  H30 UNL     1       7.360  -1.104  -1.004  1.00  0.00           H  
HETATM   75  H31 UNL     1       7.376   0.619  -1.440  1.00  0.00           H  
HETATM   76  H32 UNL     1      12.349   0.876  -0.822  1.00  0.00           H  
HETATM   77  H33 UNL     1      12.167  -1.656  -0.230  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.356  -1.696  -0.544  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.792  -0.883  -1.133  1.00  0.00           H  
HETATM   80  H36 UNL     1      -2.246  -3.505   1.858  1.00  0.00           H  
HETATM   81  H37 UNL     1      -0.600  -3.323   1.257  1.00  0.00           H  
HETATM   82  H38 UNL     1      -1.888  -3.215  -2.015  1.00  0.00           H  
HETATM   83  H39 UNL     1      -3.217  -1.736   2.352  1.00  0.00           H  
HETATM   84  H40 UNL     1      -2.883  -0.199   1.574  1.00  0.00           H  
HETATM   85  H41 UNL     1      -4.131  -1.499  -0.509  1.00  0.00           H  
HETATM   86  H42 UNL     1      -4.621  -2.574   0.816  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   45
CONECT    4    5   46   47
CONECT    5    6   44
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   13
CONECT    9   10   52   53
CONECT   10   11   11   12
CONECT   12   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   20
CONECT   16   17   59   60
CONECT   17   18   18   19
CONECT   19   61
CONECT   20   21   37   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   71
CONECT   26   27   27   28
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   35
CONECT   31   32   32   33
CONECT   33   34   34   76
CONECT   34   35   77
CONECT   35   36   36
CONECT   37   38   78   79
CONECT   38   39   43
CONECT   39   40   80   81
CONECT   40   41   41   42
CONECT   42   82
CONECT   43   44   83   84
CONECT   44   85   86
END

HMDB0250558
     RDKit          3D
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]bu...
 86 87  0  0  0  0  0  0  0  0999 V2000
   -6.2239   -2.7838   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377   -2.4856    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0205   -3.3344    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753   -1.3397    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.6276    0.7817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733    0.5311    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    1.8115    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    1.9938   -0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    2.8296   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    2.1061   -2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412    2.6977   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519    0.8111   -1.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    2.5759    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    2.5293    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.3338   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.4005   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.2064   -2.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    2.8683   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    2.2570   -3.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    0.3098    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.3246    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -0.7742    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -0.7030    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.5947    1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758    0.5236    1.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    0.3054    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.1612   -0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378    0.2472    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205   -0.1023   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1634   -0.1971   -0.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0764    0.8512   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488    2.0549   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363    0.3091   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3417   -0.9825   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9420   -1.3693   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4404   -2.5062   -0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.0453   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -1.7878    0.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -3.1604    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -4.0493   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -5.2898   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -3.5714   -1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -1.2356    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -1.4965    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5216   -3.8158   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5368   -0.6359    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5936   -1.7046    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577    0.6380    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.4774    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    1.7811    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    2.6894    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    3.6805   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    3.3060   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7044    0.5514   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    2.1199    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    3.6774    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    2.9417    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    3.3275   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    1.9224   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.4031   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    3.2016   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.4480    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    0.2562   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    1.2802    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -1.7916    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.7051    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -0.9362    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -1.5349    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.8393    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.3646    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.6469    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    1.2349    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736   -0.5596    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -1.1041   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    0.6187   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3491    0.8760   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -1.6558   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.6959   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.8834   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -3.5052    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -3.3228    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -3.2148   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -1.7360    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -0.1994    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -1.4990   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -2.5738    0.8163 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  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 20 37  1  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  5  1  0
 35 30  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
 12 54  1  0
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 33 76  1  0
 34 77  1  0
 37 78  1  0
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 39 80  1  0
 39 81  1  0
 42 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 44 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate	Generator
2-(4-((3-Maleimidopropionyl)amino)butyl)-1,4,7,10-tetraazacyclododecanetetraacetic acid	HMDB
12n4 Macrocycle	HMDB
CT 77	HMDB

Chemical Formula

C₂₇H₄₂N₆O₁₁

Average Molecular Weight

626.664

Monoisotopic Molecular Weight

626.291156196

IUPAC Name

2-[4,7,10-tris(carboxymethyl)-5-{4-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]butyl}-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

Traditional Name

[4,7,10-tris(carboxymethyl)-5-{4-[3-(2,5-dioxopyrrol-1-yl)propanamido]butyl}-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(O)=O)CC1

InChI Identifier

InChI=1S/C27H42N6O11/c34-21(6-8-33-22(35)4-5-23(33)36)28-7-2-1-3-20-15-31(18-26(41)42)12-11-29(16-24(37)38)9-10-30(17-25(39)40)13-14-32(20)19-27(43)44/h4-5,20H,1-3,6-19H2,(H,28,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)

InChI Key

YSFRJBOYSGQQJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Maleimide
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Pyrroline
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Amine
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1.7	ALOGPS
logP	-7.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	228.64 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	153.98 m³·mol⁻¹	ChemAxon
Polarizability	63.79 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]+	229.562	30932474
DeepCCS	[M-H]-	227.167	30932474
DeepCCS	[M-2H]-	260.051	30932474
DeepCCS	[M+Na]+	235.732	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid	OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(O)=O)CC1	5832.0	Standard polar	33892256
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid	OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(O)=O)CC1	4427.2	Standard non polar	33892256
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid	OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(O)=O)CC1	5240.9	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-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_10) - 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 - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid 10V, Positive-QTOF	splash10-004i-0000009000-d2d0e9de6457fd65cd13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid 20V, Positive-QTOF	splash10-057i-0000289000-bf1a80aca473a89e61b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid 40V, Positive-QTOF	splash10-0ar0-1401920000-3367a8a3d985dd8f210f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid 10V, Negative-QTOF	splash10-0059-1100079000-e8e80134ec15436fdc7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid 20V, Negative-QTOF	splash10-009i-1000091000-39f44ff975187633e646	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid 40V, Negative-QTOF	splash10-006w-9000140000-7d6da13beb2c51a39057	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

14741041

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 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (HMDB0250558)

MOL for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D MOL for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D SDF for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D-SDF for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

PDB for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D PDB for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

SMILES for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

INCHI for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

Structure for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D Structure for HMDB0250558 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra