Showing metabocard for (2S,3S)-3-methylphenylalanine (MMDBc0054053)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:48:33 UTC
Update Date2022-09-01 02:26:52 UTC
Metabolite IDMMDBc0054053
Metabolite Identification
Common Name(2S,3S)-3-methylphenylalanine
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f91e925b840>

 
  Mrv1533006041517182D          
 
 13 13  0  0  1  0            999 V2000
   10.4255   -9.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767   -9.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   -9.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -9.2328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8329   -9.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5366   -9.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403   -9.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5366   -8.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8329  -10.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  1  0  0  0
  7 13  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f91e925b840>

Download
3D SDF for #<Metabolite:0x00007f91e925b840>
 
  Mrv1533006041517182D          
 
 13 13  0  0  1  0            999 V2000
   10.4255   -9.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767   -9.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   -9.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -9.2328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8329   -9.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5366   -9.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403   -9.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5366   -8.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8329  -10.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  1  0  0  0
  7 13  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054053

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H]([C@H](N)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1

> <INCHI_KEY>
IRZQDMYEJPNDEN-CBAPKCEASA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.219

> <EXACT_MASS>
179.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.977016704292453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-phenylbutanoic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-0.8194660829812792

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5360934391630394

> <JCHEM_PKA_STRONGEST_BASIC>
9.507152670367303

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
49.5879

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-amino-3-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f91e925b840>
Download
PDB for #<Metabolite:0x00007f91e925b840>
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      19.461 -18.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.461 -19.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.070 -20.403   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.757 -19.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.757 -18.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.070 -17.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.774 -17.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.088 -18.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.402 -17.234   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.715 -18.007   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.402 -15.689   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      22.088 -19.630   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      20.774 -15.694   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for #<Metabolite:0x00007f91e925b840>
Download
SMILES for #<Metabolite:0x00007f91e925b840>
C[C@H]([C@H](N)C(O)=O)C1=CC=CC=C1
Download
INCHI for #<Metabolite:0x00007f91e925b840>
InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1
Download
Synonyms
ValueSource
(2S,3S)-2-Ammonio-3-phenylbutanoateChEBI
(2S,3S)-3-MethylphenylalanineChEBI
(3S)-3-Methyl-L-phenylalanine zwitterionChEBI
(BetaS)-beta-methyl-L-phenylalanine zwitterionChEBI
(2S,3S)-2-Ammonio-3-phenylbutanoic acidGenerator
(BetaS)-b-methyl-L-phenylalanine zwitterionGenerator
(BetaS)-β-methyl-L-phenylalanine zwitterionGenerator
(2S,3S)-b-Methylphenylalanine zwitterionGenerator
(2S,3S)-Β-methylphenylalanine zwitterionGenerator
Molecular FormulaC10H13NO2
Average Mass179.219
Monoisotopic Mass179.094628663
IUPAC Name(2S,3S)-2-amino-3-phenylbutanoic acid
Traditional Name(2S,3S)-2-amino-3-phenylbutanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H]([C@H](N)C(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1
InChI KeyIRZQDMYEJPNDEN-CBAPKCEASA-N