Showing metabocard for (Z)-2-methylaminoacrylic acid (MMDBc0055080)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:30 UTC
Update Date2025-10-07 16:08:54 UTC
Metabolite IDMMDBc0055080
Metabolite Identification
Common Name(Z)-2-methylaminoacrylic acid
Description(Z)-2-methylaminoacrylic acid is a non-proteinogenic amino acid. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000564322f94a78>


  Mrv1652306172221412D          

  8  7  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for #<Metabolite:0x0000564322f94a78>

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3D SDF for #<Metabolite:0x0000564322f94a78>

  Mrv1652306172221412D          

  8  7  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
MMDBc0055080

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(N)=C(/C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-3(2-5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/b3-2-

> <INCHI_KEY>
SQNWFKZOFAOCHM-IHWYPQMZSA-M

> <FORMULA>
C4H6NO2

> <MOLECULAR_WEIGHT>
100.098

> <EXACT_MASS>
100.040402017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.299477386250627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-amino-2-methylprop-2-enoate

> <JCHEM_LOGP>
-2.171322151233834

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.762120071977103

> <JCHEM_PKA_STRONGEST_BASIC>
6.529962771281408

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
36.1208

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-amino-2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000564322f94a78>
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PDB for #<Metabolite:0x0000564322f94a78>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    8  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    5    8                                                  
CONECT    3    1    2    4                                                  
CONECT    4    3    6    7                                                  
CONECT    5    2                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x0000564322f94a78>
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SMILES for #<Metabolite:0x0000564322f94a78>
[H]\C(N)=C(/C)C([O-])=O
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INCHI for #<Metabolite:0x0000564322f94a78>
InChI=1S/C4H7NO2/c1-3(2-5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/b3-2-
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Synonyms
ValueSource
(Z)-2-Methylaminoacrylic acidGenerator
Molecular FormulaC4H6NO2
Average Mass100.098
Monoisotopic Mass100.040402017
IUPAC Name(2Z)-3-amino-2-methylprop-2-enoate
Traditional Name(2Z)-3-amino-2-methylprop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(N)=C(/C)C([O-])=O
InChI Identifier
InChI=1S/C4H7NO2/c1-3(2-5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/b3-2-
InChI KeySQNWFKZOFAOCHM-IHWYPQMZSA-M