Showing metabocard for Iminoaspartate (MMDBc0049964)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:47:13 UTC
Update Date2025-01-15 18:28:35 UTC
Metabolite IDMMDBc0049964
Metabolite Identification
Common NameIminoaspartate
DescriptionIminoaspartic acid is a substrate for D-aspartate oxidase.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f3e11293258>


  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:0x00007f3e11293258>

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:0x00007f3e11293258>


  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:0x00007f3e11293258>

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:0x00007f3e11293258>

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:0x00007f3e11293258>

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:0x00007f3e11293258>

OC(=O)CC(=N)C(O)=O
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INCHI for #<Metabolite:0x00007f3e11293258>

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