Showing metabocard for (R)-b-aminoisobutyric acid (MMDBc0032006)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:58:22 UTC
Update Date2024-04-30 19:54:04 UTC
Metabolite IDMMDBc0032006
Metabolite Identification
Common Name(R)-b-aminoisobutyric acid
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdaf093e6a8>

      
  Mrv1652303071919452D          

  7  6  0  0  1  0            999 V2000
   21.3917  -14.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -13.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2496  -14.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -14.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5351  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -15.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdaf093e6a8>

HMDB0002299
     RDKit          3D
(R)-beta-Aminoisobutyric acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.1220    1.2040    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    0.4632   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1333   -0.0413   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -0.9392    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.5921   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.8040   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.2053   -0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.7872    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    1.9491    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.5303    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.2104   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.5471   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.8327   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -1.5517   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.5546    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -0.7416    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  2 11  1  6
  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:0x00007fdaf093e6a8>

      
  Mrv1652303071919452D          

  7  6  0  0  1  0            999 V2000
   21.3917  -14.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -13.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2496  -14.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -14.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5351  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -15.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032006

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H](CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
QCHPKSFMDHPSNR-GSVOUGTGSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.435269853677193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-amino-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-2.6306785728873137

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17495406481514

> <JCHEM_PKA_STRONGEST_BASIC>
10.324199994995906

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
25.277300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-β-aminoisobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdaf093e6a8>

HMDB0002299
     RDKit          3D
(R)-beta-Aminoisobutyric acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.1220    1.2040    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    0.4632   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1333   -0.0413   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -0.9392    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.5921   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.8040   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.2053   -0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.7872    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    1.9491    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.5303    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.2104   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.5471   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.8327   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -1.5517   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.5546    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -0.7416    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  2 11  1  6
  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:0x00007fdaf093e6a8>

HEADER    PROTEIN                                 07-MAR-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-19         0                                  
HETATM    1  O   UNK     0      39.931 -27.337   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      41.265 -25.027   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      45.266 -27.337   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      42.599 -27.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.932 -26.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.599 -28.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.265 -26.567   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    5                                                            
CONECT    4    5    6    7                                                  
CONECT    5    3    4                                                       
CONECT    6    4                                                            
CONECT    7    1    2    4                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fdaf093e6a8>

COMPND    HMDB0002299
HETATM    1  C1  UNL     1       0.122   1.204   0.962  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.216   0.463  -0.345  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.133  -0.041  -0.748  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.734  -0.939   0.185  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.256  -0.592  -0.337  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.038  -1.804  -0.528  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.569  -0.205  -0.101  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.814   1.787   0.965  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.953   1.949   1.017  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.168   0.530   1.838  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.532   1.210  -1.112  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.088  -0.547  -1.740  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.800   0.833  -0.886  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.403  -1.552  -0.334  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.087  -1.555   0.694  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.205  -0.742   0.469  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    5   11
CONECT    3    4   12   13
CONECT    4   14   15
CONECT    5    6    6    7
CONECT    7   16
END
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SMILES for #<Metabolite:0x00007fdaf093e6a8>

C[C@H](CN)C(O)=O
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INCHI for #<Metabolite:0x00007fdaf093e6a8>

InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
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Synonyms
ValueSource
(R)-3-Amino-2-methylpropanoateChEBI
D-3-Amino-isobutanoateChEBI
(R)-3-AminoisobutyrateKegg
D-3-AminoisobutanoateKegg
(R)-beta-AminoisobutyrateKegg
(R)-3-Amino-2-methylpropanoic acidGenerator
D-3-Amino-isobutanoic acidGenerator
(R)-3-Aminoisobutyric acidGenerator
D-3-Aminoisobutanoic acidGenerator
(R)-b-AminoisobutyrateGenerator
(R)-b-Aminoisobutyric acidGenerator
(R)-Β-aminoisobutyrateGenerator
(R)-Β-aminoisobutyric acidGenerator
(2R)-3-amino-2-Methylpropanoic acidChEBI, HMDB
(R)-beta-Aminoisobutyric acidChEBI
(2R)-3-amino-2-MethylpropanoateGenerator, HMDB
(-)-b-AminoisobutyrateHMDB
(-)-b-Aminoisobutyric acidHMDB
(-)-beta-AminoisobutyrateHMDB
(-)-beta-Aminoisobutyric acidHMDB
(2R)-3-amino-2-Methyl-propanoateHMDB
(2R)-3-amino-2-Methyl-propanoic acidHMDB
(R)-3-amino-2-Methyl-propanoateHMDB
(R)-3-amino-2-Methyl-propanoic acidHMDB
D-2-Methyl-b-alanineHMDB
D-3-amino-2-MethylpropanoateHMDB
D-3-amino-2-Methylpropanoic acidHMDB
D-3-amino-2-MethylpropionateHMDB
D-3-amino-2-Methylpropionic acidHMDB
D-b-AminoisobutyrateHMDB
D-b-Aminoisobutyric acidHMDB
delta-2-Methyl-beta-alanineHMDB
delta-3-amino-2-MethylpropanoateHMDB
delta-3-amino-2-Methylpropanoic acidHMDB
delta-3-amino-2-MethylpropionateHMDB
delta-3-amino-2-Methylpropionic acidHMDB
delta-beta-AminoisobutyrateHMDB
delta-beta-Aminoisobutyric acidHMDB
R-b-AminoisobutyrateHMDB
R-beta-AminoisobutyrateHMDB
(R)-b-Amino-isobutyrateGenerator, HMDB
Molecular FormulaC4H9NO2
Average Mass103.1198
Monoisotopic Mass103.063328537
IUPAC Name(2R)-3-amino-2-methylpropanoic acid
Traditional Name(R)-β-aminoisobutyric acid
CAS Registry NumberNot Available
SMILES
C[C@H](CN)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
InChI KeyQCHPKSFMDHPSNR-GSVOUGTGSA-N