Showing metabocard for Alanylalanine (MMDBc0000269)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:48:13 UTC
Update Date2024-04-30 19:31:44 UTC
Metabolite IDMMDBc0000269
Metabolite Identification
Common NameAlanylalanine
DescriptionAlanylalanine is a dipeptide composed of two alanine residues. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923803f620>


  Mrv1652304062013182D          

 11 10  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923803f620>

HMDB0028680
     RDKit          3D
Alanylalanine
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4834    0.6795    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.5070    0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1857   -0.5960   -0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.3045   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.2344   -1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.1903    0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.0070   -0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5787   -1.1677    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    1.2195    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    1.9862    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.5889   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.8294    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.4107    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    1.5728    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.3974    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.8990   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.2920   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.2495    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0479   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -1.1309   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.0850   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.0578    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.1857    0.2345 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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3D SDF for #<Metabolite:0x00007f923803f620>


  Mrv1652304062013182D          

 11 10  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000269

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

> <INCHI_KEY>
DEFJQIDDEAULHB-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.521078152430904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-3.3796765186342177

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.8228437022597

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7263415407443627

> <JCHEM_PKA_STRONGEST_BASIC>
8.388610500766903

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
37.7947

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f923803f620>

HMDB0028680
     RDKit          3D
Alanylalanine
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4834    0.6795    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.5070    0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1857   -0.5960   -0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.3045   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.2344   -1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.1903    0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.0070   -0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5787   -1.1677    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    1.2195    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    1.9862    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.5889   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.8294    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.4107    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    1.5728    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.3974    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.8990   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.2920   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.2495    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0479   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -1.1309   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.0850   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.0578    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.1857    0.2345 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for #<Metabolite:0x00007f923803f620>

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f923803f620>

COMPND    HMDB0028680
HETATM    1  C1  UNL     1       2.483   0.680   1.094  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.138  -0.507   0.189  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.186  -0.596  -0.792  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.816  -0.305  -0.443  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.741  -0.234  -1.696  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.352  -0.190   0.338  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.647   0.007  -0.260  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.579  -1.168   0.040  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.295   1.220   0.254  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.761   1.986   1.119  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.553   1.589  -0.198  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.753   0.829   1.886  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.466   0.411   1.558  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.661   1.573   0.454  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.119  -1.397   0.822  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.056  -0.899  -0.299  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.303   0.292  -1.318  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.285  -0.250   1.384  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.550   0.048  -1.367  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.391  -1.131  -0.706  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.976  -2.085  -0.094  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.973  -1.058   1.077  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.362   1.186   0.234  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17
CONECT    4    5    5    6
CONECT    6    7   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   10   11
CONECT   11   23
END
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SMILES for #<Metabolite:0x00007f923803f620>

C[C@H](N)C(=O)N[C@@H](C)C(O)=O
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INCHI for #<Metabolite:0x00007f923803f620>

InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
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Synonyms
ValueSource
AAChEBI
Ala-alaChEBI
L-Ala-L-alaChEBI
N-L-Alanyl-L-alanineChEBI
Alanylalanine, (D-ala)-(L-ala)-isomerMeSH, HMDB
Alanylalanine, (L-ala)-(D-ala)-isomerMeSH, HMDB
DialanineMeSH, HMDB
D-Ala-D-alaMeSH, HMDB
H-Ala-ala-OHMeSH, HMDB
Alanylalanine, (D)-isomerMeSH, HMDB
Alanylalanine, (L)-isomerMeSH, HMDB
Alanylalanine, (L-ala)-(DL-ala)-isomerMeSH, HMDB
AlanylalanineMeSH
N-D-Alanyl-L-alanineMeSH, HMDB
N-L-Alanyl-D-alanineMeSH, HMDB
H-D-Ala-D-ala-OHMeSH, HMDB
Alanyl-D-alanineMeSH, HMDB
Di-L-alanineMeSH, HMDB
D-Alanyl-D-alanineMeSH, HMDB
D-AlanylalanineMeSH, HMDB
D-Alanyl-L-alanineMeSH, HMDB
L-Alanyl-D-alanineMeSH, HMDB
A-A dipeptideHMDB
AA dipeptideHMDB
Alanine alanine dipeptideHMDB
Alanine-alanine dipeptideHMDB
Alanyl-alanineHMDB
L-Alanyl-L-alanineHMDB
N-AlanylalanineHMDB
NSC 89598HMDB
alpha-AlanylalanineHMDB
α-AlanylalanineHMDB
Molecular FormulaC6H12N2O3
Average Mass160.1711
Monoisotopic Mass160.08479226
IUPAC Name(2S)-2-[(2S)-2-aminopropanamido]propanoic acid
Traditional Name(2S)-2-[(2S)-2-aminopropanamido]propanoic acid
CAS Registry Number1948-31-8
SMILES
C[C@H](N)C(=O)N[C@@H](C)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChI KeyDEFJQIDDEAULHB-IMJSIDKUSA-N