Showing metabocard for Iminoaspartate (MMDBc0049964)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:47:13 UTC
Update Date2024-04-30 20:42:03 UTC
Metabolite IDMMDBc0049964
Metabolite Identification
Common NameIminoaspartate
DescriptionIminoaspartic acid, also known as iminosuccinate or iminoaspartate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Iminoaspartic acid exists in all living species, ranging from bacteria to plants to humans. Iminoaspartic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make iminoaspartic acid a potential biomarker for the consumption of these foods. Iminoaspartic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Iminoaspartic acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71c731f8>


  Mrv0541 02231218562D          

  9  8  0  0  0  0            999 V2000
    0.3202    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb71c731f8>

HMDB0001131
     RDKit          3D
Iminoaspartic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.3418   -0.8843    1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.3795    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.7817   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    0.3814   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.1202   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.6356    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    0.5726   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.0973   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    0.9287   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -1.5673    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -1.2335   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.5671    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    1.4809    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.1967   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
  9 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb71c731f8>


  Mrv0541 02231218562D          

  9  8  0  0  0  0            999 V2000
    0.3202    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049964

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CC(=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
NMUOATVLLQEYHI-UHFFFAOYSA-N

> <FORMULA>
C4H5NO4

> <MOLECULAR_WEIGHT>
131.0868

> <EXACT_MASS>
131.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.554870288773309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminobutanedioic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.511461691327299

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9836401352027853

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281960006543796

> <JCHEM_PKA_STRONGEST_BASIC>
2.4824191793309613

> <JCHEM_POLAR_SURFACE_AREA>
98.44999999999999

> <JCHEM_REFRACTIVITY>
36.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iminosuccinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb71c731f8>

HMDB0001131
     RDKit          3D
Iminoaspartic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.3418   -0.8843    1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.3795    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.7817   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    0.3814   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.1202   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.6356    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    0.5726   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.0973   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    0.9287   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -1.5673    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -1.2335   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.5671    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    1.4809    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.1967   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
  9 14  1  0
M  END
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PDB for #<Metabolite:0x00007fdb71c731f8>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.598   0.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.733  -0.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.928  -0.598   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.591   1.722   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.078   0.164   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.266   0.185   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.921  -2.149   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.408  -0.612   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.085   1.715   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2    8    9                                                  
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007fdb71c731f8>

COMPND    HMDB0001131
HETATM    1  N1  UNL     1      -1.342  -0.884   1.154  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.699  -0.380   0.157  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.708  -0.782  -0.100  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.599   0.381  -0.030  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.738   1.120  -1.027  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.279   0.636   1.167  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.362   0.573  -0.699  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.799   1.097  -1.679  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.666   0.929  -0.441  1.00  0.00           O  
HETATM   10  H1  UNL     1      -0.855  -1.567   1.760  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.812  -1.234  -1.109  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.029  -1.567   0.619  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.840   1.481   1.230  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.282   0.197  -0.086  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    7
CONECT    3    4   11   12
CONECT    4    5    5    6
CONECT    6   13
CONECT    7    8    8    9
CONECT    9   14
END
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SMILES for #<Metabolite:0x00007fdb71c731f8>

OC(=O)CC(=N)C(O)=O
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INCHI for #<Metabolite:0x00007fdb71c731f8>

InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
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Synonyms
ValueSource
IminoaspartateChEBI
IminosuccinateChEBI
Iminosuccinic acidChEBI
alpha-IminosuccinateHMDB
imino-ButanedioateHMDB
imino-Butanedioic acidHMDB
Molecular FormulaC4H5NO4
Average Mass131.0868
Monoisotopic Mass131.021857653
IUPAC Name2-iminobutanedioic acid
Traditional Nameiminosuccinic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC(=N)C(O)=O
InChI Identifier
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
InChI KeyNMUOATVLLQEYHI-UHFFFAOYSA-N