Showing metabocard for 2-Iminopropanoate (MMDBc0031957)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:30 UTC
Update Date2022-08-31 18:26:49 UTC
Metabolite IDMMDBc0031957
Metabolite Identification
Common Name2-Iminopropanoate
DescriptionA monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5a8c415bc0>


  Mrv1652303082006172D          

  6  5  0  0  0  0            999 V2000
   -0.8899    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -0.0069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.8320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.4056    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
  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:0x00007f5a8c415bc0>

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3D SDF for #<Metabolite:0x00007f5a8c415bc0>

  Mrv1652303082006172D          

  6  5  0  0  0  0            999 V2000
   -0.8899    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -0.0069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.8320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.4056    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
  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>
MMDBc0031957

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1

> <INCHI_KEY>
DUAWRLXHCUAWMK-UHFFFAOYSA-M

> <FORMULA>
C3H4NO2

> <MOLECULAR_WEIGHT>
86.071

> <EXACT_MASS>
86.024751953

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.371469552227272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminopropanoate

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.4257795278203597

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.104588897363807

> <JCHEM_PKA_STRONGEST_BASIC>
3.3211331397502986

> <JCHEM_POLAR_SURFACE_AREA>
63.98

> <JCHEM_REFRACTIVITY>
41.2988

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f5a8c415bc0>
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PDB for #<Metabolite:0x00007f5a8c415bc0>
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      -1.661   0.757   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.995  -0.013   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -1.661   2.297   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.327  -0.013   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.327  -1.553   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.006   0.757   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                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007f5a8c415bc0>
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SMILES for #<Metabolite:0x00007f5a8c415bc0>
CC(=N)C([O-])=O
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INCHI for #<Metabolite:0x00007f5a8c415bc0>
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1
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Synonyms
ValueSource
2-Iminopropanoic acidGenerator
Molecular FormulaC3H4NO2
Average Mass86.071
Monoisotopic Mass86.024751953
IUPAC Name2-iminopropanoate
Traditional Name2-iminopropanoate
CAS Registry NumberNot Available
SMILES
CC(=N)C([O-])=O
InChI Identifier
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1
InChI KeyDUAWRLXHCUAWMK-UHFFFAOYSA-M