Showing metabocard for 2-Iminobutanoate (MMDBc0031954)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:23 UTC
Update Date2022-08-31 18:26:46 UTC
Metabolite IDMMDBc0031954
Metabolite Identification
Common Name2-Iminobutanoate
Description2-Iminobutanoate is an intermediate in L-isoleucine biosynthesis I pathway in E.coli. It is a product of the spontaneous reaction (2Z)-2-aminobut-2-enoate -> 2-iminobutanoate. It is also the substrate for enzyme threonine dehydratase which catalyzes the reaction reaction 2-iminobutanoate + H+ + H2O -> 2-oxobutanoate + ammonium (BioCyc compound: CPD-16013).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5a9432ac08>


  Mrv1652303082006162D          

  7  6  0  0  0  0            999 V2000
   -1.1130    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.4534    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1130    1.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -0.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  1   2  -1
M  END
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3D MOL for #<Metabolite:0x00007f5a9432ac08>

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3D SDF for #<Metabolite:0x00007f5a9432ac08>

  Mrv1652303082006162D          

  7  6  0  0  0  0            999 V2000
   -1.1130    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.4534    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1130    1.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -0.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
MMDBc0031954

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(=N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/p-1

> <INCHI_KEY>
WRBRCYPPGUCRHW-UHFFFAOYSA-M

> <FORMULA>
C4H6NO2

> <MOLECULAR_WEIGHT>
100.098

> <EXACT_MASS>
100.040402017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.257335059860548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminobutanoate

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.32135358288556265

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310331630205462

> <JCHEM_PKA_STRONGEST_BASIC>
3.4648050678899738

> <JCHEM_POLAR_SURFACE_AREA>
63.98

> <JCHEM_REFRACTIVITY>
45.9257

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f5a9432ac08>
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PDB for #<Metabolite:0x00007f5a9432ac08>
HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0      -2.078   1.616   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.411   0.846   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -2.078   3.156   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.744   0.846   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.744  -0.693   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.589   1.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.923   0.846   0.000  0.00  0.00           C+0
CONECT    1    4    2    3                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007f5a9432ac08>
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SMILES for #<Metabolite:0x00007f5a9432ac08>
CCC(=N)C([O-])=O
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INCHI for #<Metabolite:0x00007f5a9432ac08>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/p-1
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Synonyms
ValueSource
2-Iminobutanoic acidGenerator
Molecular FormulaC4H6NO2
Average Mass100.098
Monoisotopic Mass100.040402017
IUPAC Name2-iminobutanoate
Traditional Name2-iminobutanoate
CAS Registry NumberNot Available
SMILES
CCC(=N)C([O-])=O
InChI Identifier
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/p-1
InChI KeyWRBRCYPPGUCRHW-UHFFFAOYSA-M