Showing metabocard for N-Propionylalanine (MMDBc0000711)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:17 UTC
Update Date2022-08-31 06:11:28 UTC
Metabolite IDMMDBc0000711
Metabolite Identification
Common NameN-Propionylalanine
DescriptionN-Propionylalanine belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on N-Propionylalanine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9cfe490>


  Mrv1652308011704192D          

 11 10  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.4125   -0.7145    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  5  8  1  4  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c9cfe490>

HMDB0094698
     RDKit          3D
N-Propionylalanine
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4476    0.3404    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.1328   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.1369   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -2.3425   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.1442   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    0.0086   -0.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6091   -0.3704   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    0.7522    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    0.3615    1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    1.9325    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.3814    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    0.0727    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -0.3124    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    1.0076   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    0.1160   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.8076   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.7041   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -1.4486   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.2139   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    0.2170   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    2.7495    0.3882 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
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  6
  7 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645c9cfe490>


  Mrv1652308011704192D          

 11 10  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.4125   -0.7145    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  5  8  1  4  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000711

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
INPGLFHHFHOGRM-BYPYZUCNSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.158

> <EXACT_MASS>
145.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.548262186223816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-hydroxypropylidene)amino]propanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.760275262333333

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.057862117288987

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04236681007745

> <JCHEM_PKA_STRONGEST_BASIC>
1.5200539060378946

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
35.0897

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1-hydroxypropylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c9cfe490>

HMDB0094698
     RDKit          3D
N-Propionylalanine
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4476    0.3404    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.1328   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.1369   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -2.3425   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.1442   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    0.0086   -0.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6091   -0.3704   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    0.7522    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    0.3615    1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    1.9325    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.3814    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    0.0727    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -0.3124    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    1.0076   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    0.1160   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.8076   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.7041   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -1.4486   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.2139   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    0.2170   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    2.7495    0.3882 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
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  6
  7 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
Download

PDB for #<Metabolite:0x00005645c9cfe490>

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   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  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0      -1.540  -2.667   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6    7   11                                             
CONECT    5    3    7    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    4    5                                                       
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for #<Metabolite:0x00005645c9cfe490>

COMPND    HMDB0094698
HETATM    1  C1  UNL     1       2.448   0.340   1.007  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.653   0.133  -0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.896  -1.137  -0.195  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.554  -2.342  -0.020  1.00  0.00           O  
HETATM    5  N1  UNL     1      -0.375  -1.144  -0.283  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.204   0.009  -0.463  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.609  -0.370  -0.915  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.291   0.752   0.799  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.698   0.362   1.822  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.038   1.933   0.925  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.429   1.381   1.353  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.505   0.073   0.754  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.064  -0.312   1.817  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.002   1.008  -0.382  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.324   0.116  -1.166  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.922  -2.808  -0.822  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.811   0.704  -1.259  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.820  -1.449  -0.709  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.733  -0.214  -2.020  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.364   0.217  -0.353  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.850   2.749   0.388  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    5    5
CONECT    4   16
CONECT    5    6
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8    9    9   10
CONECT   10   21
END
Download

SMILES for #<Metabolite:0x00005645c9cfe490>

[H][C@@](C)(N=C(O)CC)C(O)=O
Download

INCHI for #<Metabolite:0x00005645c9cfe490>

InChI=1S/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1
Download
SynonymsNot Available
Molecular FormulaC6H11NO3
Average Mass145.158
Monoisotopic Mass145.073893218
IUPAC Name(2S)-2-[(1-hydroxypropylidene)amino]propanoic acid
Traditional Name(2S)-2-[(1-hydroxypropylidene)amino]propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(N=C(O)CC)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1
InChI KeyINPGLFHHFHOGRM-BYPYZUCNSA-N