Showing metabocard for 2-Aminoisobutyric acid (MMDBc0030357)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:04 UTC
Update Date2024-04-30 19:45:37 UTC
Metabolite IDMMDBc0030357
Metabolite Identification
Common Name2-Aminoisobutyric acid
Description2-Aminoisobutyric acid (or AIB) is a nonprotein amino acid that is found in certain antibiotics. It can be used as a nitrogen source by certain soil bacteria. AIB may also be produced as an end-product of pyrimidine metabolism. This compound has been identified in metabolomic experiments on E. coli.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fed14185250>


  Mrv1652305261923532D          

  7  6  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 N   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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fed14185250>

HMDB0001906
     RDKit          3D
2-Aminoisobutyric acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0111   -0.4917    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.0068   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    1.1387   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -1.1054   -0.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    0.4723   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    1.4312    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.0914   -1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.5423    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4136    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.0902    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.8598    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.6121   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.7105    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.7761   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.8251   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -1.0760   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007fed14185250>


  Mrv1652305261923532D          

  7  6  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 N   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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030357

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)

> <INCHI_KEY>
FUOOLUPWFVMBKG-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.328292451659166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.4082153213259456

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.577008004271203

> <JCHEM_PKA_STRONGEST_BASIC>
9.71978792993218

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.210600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-aminoisobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fed14185250>

HMDB0001906
     RDKit          3D
2-Aminoisobutyric acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0111   -0.4917    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.0068   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    1.1387   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -1.1054   -0.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    0.4723   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    1.4312    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.0914   -1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.5423    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4136    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.0902    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.8598    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.6121   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.7105    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.7761   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.8251   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -1.0760   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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PDB for #<Metabolite:0x00007fed14185250>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.644   0.564   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fed14185250>

COMPND    HMDB0001906
HETATM    1  C1  UNL     1       0.011  -0.492   1.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.053   0.007  -0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.054   1.139  -0.119  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.465  -1.105  -0.921  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.303   0.472  -0.449  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.789   1.431   0.194  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.053  -0.091  -1.456  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.291  -1.542   1.441  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.032  -0.414   1.777  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.660   0.090   2.026  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.731   1.860   0.681  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.147   1.612  -1.097  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.018   0.710   0.263  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.999  -1.776  -0.338  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.029  -0.825  -1.730  1.00  0.00           H  
HETATM   16  H9  UNL     1       2.260  -1.076  -1.539  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4    5
CONECT    3   11   12   13
CONECT    4   14   15
CONECT    5    6    6    7
CONECT    7   16
END
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SMILES for #<Metabolite:0x00007fed14185250>

CC(C)(N)C(O)=O
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INCHI for #<Metabolite:0x00007fed14185250>

InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
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Synonyms
ValueSource
2,2-DimethylglycineChEBI
2-Amino-2-methylpropanoateChEBI
2-Amino-2-methylpropionic acidChEBI
2-MethylalanineChEBI
2MAChEBI
AIBChEBI
alpha,alpha-DimethylglycineChEBI
alpha-Aminoisobutanoic acidChEBI
alpha-Aminoisobutyric acidChEBI
alpha-MethylalanineChEBI
2-Amino-2-methylpropanoic acidGenerator
2-Amino-2-methylpropionateGenerator
a,a-DimethylglycineGenerator
Α,α-dimethylglycineGenerator
a-AminoisobutanoateGenerator
a-Aminoisobutanoic acidGenerator
alpha-AminoisobutanoateGenerator
Α-aminoisobutanoateGenerator
Α-aminoisobutanoic acidGenerator
a-AminoisobutyrateGenerator
a-Aminoisobutyric acidGenerator
alpha-AminoisobutyrateGenerator
Α-aminoisobutyrateGenerator
Α-aminoisobutyric acidGenerator
a-MethylalanineGenerator
Α-methylalanineGenerator
2-AminoisobutyrateGenerator
2-Aminoisobutyric acid, 11C-labeledMeSH, HMDB
2-Aminoisobutyric acid, 14C-labeledMeSH, HMDB
2-Aminoisobutyric acidKEGG
2-Amino-isobutyrateGenerator, HMDB
Molecular FormulaC4H9NO2
Average Mass103.1198
Monoisotopic Mass103.063328537
IUPAC Name2-amino-2-methylpropanoic acid
Traditional Nameα-aminoisobutyric acid
CAS Registry Number62-57-7
SMILES
CC(C)(N)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
InChI KeyFUOOLUPWFVMBKG-UHFFFAOYSA-N