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Showing metabocard for Alanylalanine (HMDB0028680)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 20:58:49 UTC
Update Date2022-09-22 18:34:21 UTC
HMDB IDHMDB0028680
Secondary Accession Numbers
  • HMDB28680
Metabolite Identification
Common NameAlanylalanine
DescriptionAlanylalanine, also known as AA or ala-ala, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Alanylalanine has been detected, but not quantified in, chives (Allium schoenoprasum). This could make alanylalanine a potential biomarker for the consumption of these foods. Alanylalanine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Alanylalanine.
Structure
Data?1582753325
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0028680 (Alanylalanine)


  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 HMDB0028680 (Alanylalanine)

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 HMDB0028680 (Alanylalanine)


  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>
HMDB0028680

> <DATABASE_NAME>
hmdb

> <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 HMDB0028680 (Alanylalanine)

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 HMDB0028680 (Alanylalanine)

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 HMDB0028680 (Alanylalanine)

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 HMDB0028680 (Alanylalanine)

C[C@H](N)C(=O)N[C@@H](C)C(O)=O
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INCHI for HMDB0028680 (Alanylalanine)

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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View in JSmolView NMR AssignmentsView Stereo Labels
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
Chemical FormulaC6H12N2O3
Average Molecular Weight160.1711
Monoisotopic Molecular Weight160.08479226
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.38Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility70.7 g/LALOGPS
logP-2.6ALOGPS
logP-3.4ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.79 m³·mol⁻¹ChemAxon
Polarizability15.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.6730932474
DeepCCS[M-H]-134.27530932474
DeepCCS[M-2H]-169.30330932474
DeepCCS[M+Na]+143.76230932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+140.732859911
AllCCS[M+Na]+141.732859911
AllCCS[M-H]-131.732859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlanylalanineC[C@H](N)C(=O)N[C@@H](C)C(O)=O2310.1Standard polar33892256
AlanylalanineC[C@H](N)C(=O)N[C@@H](C)C(O)=O1388.4Standard non polar33892256
AlanylalanineC[C@H](N)C(=O)N[C@@H](C)C(O)=O1529.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alanylalanine,1TMS,isomer #1C[C@H](N)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C1490.7Semi standard non polar33892256
Alanylalanine,1TMS,isomer #2C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O1515.9Semi standard non polar33892256
Alanylalanine,1TMS,isomer #3C[C@H](N)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C1526.6Semi standard non polar33892256
Alanylalanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C1602.2Semi standard non polar33892256
Alanylalanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C1580.9Standard non polar33892256
Alanylalanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C2116.0Standard polar33892256
Alanylalanine,2TMS,isomer #2C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1531.3Semi standard non polar33892256
Alanylalanine,2TMS,isomer #2C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1655.7Standard non polar33892256
Alanylalanine,2TMS,isomer #2C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2277.6Standard polar33892256
Alanylalanine,2TMS,isomer #3C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C1610.1Semi standard non polar33892256
Alanylalanine,2TMS,isomer #3C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C1590.7Standard non polar33892256
Alanylalanine,2TMS,isomer #3C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C2089.3Standard polar33892256
Alanylalanine,2TMS,isomer #4C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1703.9Semi standard non polar33892256
Alanylalanine,2TMS,isomer #4C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1623.8Standard non polar33892256
Alanylalanine,2TMS,isomer #4C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2410.0Standard polar33892256
Alanylalanine,3TMS,isomer #1C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1741.1Semi standard non polar33892256
Alanylalanine,3TMS,isomer #1C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1690.3Standard non polar33892256
Alanylalanine,3TMS,isomer #1C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1965.0Standard polar33892256
Alanylalanine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1627.9Semi standard non polar33892256
Alanylalanine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1673.5Standard non polar33892256
Alanylalanine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1802.2Standard polar33892256
Alanylalanine,3TMS,isomer #3C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1744.8Semi standard non polar33892256
Alanylalanine,3TMS,isomer #3C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1730.6Standard non polar33892256
Alanylalanine,3TMS,isomer #3C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2011.3Standard polar33892256
Alanylalanine,4TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1797.9Semi standard non polar33892256
Alanylalanine,4TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1805.2Standard non polar33892256
Alanylalanine,4TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1748.9Standard polar33892256
Alanylalanine,1TBDMS,isomer #1C[C@H](N)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C1747.8Semi standard non polar33892256
Alanylalanine,1TBDMS,isomer #2C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O1808.9Semi standard non polar33892256
Alanylalanine,1TBDMS,isomer #3C[C@H](N)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C1769.4Semi standard non polar33892256
Alanylalanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C2053.5Semi standard non polar33892256
Alanylalanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C1998.2Standard non polar33892256
Alanylalanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C2239.0Standard polar33892256
Alanylalanine,2TBDMS,isomer #2C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1988.4Semi standard non polar33892256
Alanylalanine,2TBDMS,isomer #2C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2055.2Standard non polar33892256
Alanylalanine,2TBDMS,isomer #2C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2373.4Standard polar33892256
Alanylalanine,2TBDMS,isomer #3C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C2088.2Semi standard non polar33892256
Alanylalanine,2TBDMS,isomer #3C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C2016.4Standard non polar33892256
Alanylalanine,2TBDMS,isomer #3C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C2251.2Standard polar33892256
Alanylalanine,2TBDMS,isomer #4C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2195.0Semi standard non polar33892256
Alanylalanine,2TBDMS,isomer #4C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2041.8Standard non polar33892256
Alanylalanine,2TBDMS,isomer #4C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2393.1Standard polar33892256
Alanylalanine,3TBDMS,isomer #1C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2435.0Semi standard non polar33892256
Alanylalanine,3TBDMS,isomer #1C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2314.2Standard non polar33892256
Alanylalanine,3TBDMS,isomer #1C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2263.8Standard polar33892256
Alanylalanine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2314.6Semi standard non polar33892256
Alanylalanine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2291.3Standard non polar33892256
Alanylalanine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2203.9Standard polar33892256
Alanylalanine,3TBDMS,isomer #3C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2424.4Semi standard non polar33892256
Alanylalanine,3TBDMS,isomer #3C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2354.0Standard non polar33892256
Alanylalanine,3TBDMS,isomer #3C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2308.7Standard polar33892256
Alanylalanine,4TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2656.0Semi standard non polar33892256
Alanylalanine,4TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2577.2Standard non polar33892256
Alanylalanine,4TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2244.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Alanylalanine GC-MS (1 TMS)splash10-0fga-9800000000-0bf53db242afda4f53582014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Alanylalanine GC-MS (2 TMS)splash10-014i-0900000000-b900eb23a067d3da2dab2014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alanylalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylalanine 50V, Negative-QTOFsplash10-0a4i-1900000000-98d9275f2b3eea103b4a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylalanine 50V, Positive-QTOFsplash10-0006-9100000000-e7365ff586d713020d662021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 10V, Positive-QTOFsplash10-0296-4900000000-20846dc82978c9ddade42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 20V, Positive-QTOFsplash10-0006-9100000000-1271c8457df1a569480e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 40V, Positive-QTOFsplash10-006x-9000000000-f584320f1e3633c2e8082019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 10V, Negative-QTOFsplash10-0a4i-1900000000-8ed3744b20a8eefee5b62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 20V, Negative-QTOFsplash10-059i-9600000000-b064bf4d540d9047af3a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 40V, Negative-QTOFsplash10-00du-9000000000-ea85ea32680736b180922019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 10V, Positive-QTOFsplash10-0006-9100000000-a9556cdd03ea097d92132021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 20V, Positive-QTOFsplash10-0006-9000000000-2cbbf675159b82ddf5e82021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 40V, Positive-QTOFsplash10-0006-9000000000-ac3751498e9cf095d11f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 10V, Negative-QTOFsplash10-052o-4900000000-aae09911d82d8cfafc1f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 20V, Negative-QTOFsplash10-000i-9100000000-fcc1d4e4f5652338825f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylalanine 40V, Negative-QTOFsplash10-0006-9000000000-f5f0d3e84942d47714c62021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003740
KNApSAcK IDC00017958
Chemspider ID4588478
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5484352
PDB IDNot Available
ChEBI ID72816
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Cha MH, Kim KS, Suh D, Yoon Y: Effects of genetic polymorphism of uncoupling protein 2 on body fat and calorie restriction-induced changes. Hereditas. 2007 Nov;144(5):222-7. [PubMed:18031357 ]
  2. Seiderer J, Dambacher J, Leistner D, Tillack C, Glas J, Niess JH, Pfennig S, Jurgens M, Muller-Myhsok B, Goke B, Ochsenkuhn T, Lohse P, Reinecker HC, Brand S: Genotype-phenotype analysis of the CXCL16 p.Ala181Val polymorphism in inflammatory bowel disease. Clin Immunol. 2008 Apr;127(1):49-55. doi: 10.1016/j.clim.2007.11.016. Epub 2008 Jan 11. [PubMed:18248772 ]
  3. Wang P, Wesdemiotis C, Kapota C, Ohanessian G: The sodium ion affinities of simple di-, tri-, and tetrapeptides. J Am Soc Mass Spectrom. 2007 Mar;18(3):541-52. Epub 2006 Dec 8. [PubMed:17157529 ]
  4. Vellaisamy K, Napoleon JV, Venkatachalam R, Manheri MK: Multi-chelation approach towards natural product-like skeletons: one-pot access to a nitrogen-containing tetracyclic framework from AlaAla dipeptide. Chem Commun (Camb). 2010 Dec 28;46(48):9212-4. doi: 10.1039/c0cc03355c. Epub 2010 Oct 28. [PubMed:20981384 ]
  5. Goptar' IA, Kulemzina IA, Filippova IIu, Lysogorskaia EN, Oksenoit ES, Zhuzhikov DP, Dunaevskii IaE, Belozerskii MA, Elpidina EN: [Properties of post-proline cleaving enzymes from Tenebrio molitor]. Bioorg Khim. 2008 May-Jun;34(3):310-6. [PubMed:18672677 ]
  6. Mallone R, Nepom GT: Targeting T lymphocytes for immune monitoring and intervention in autoimmune diabetes. Am J Ther. 2005 Nov-Dec;12(6):534-50. [PubMed:16280647 ]
  7. Dunbar RC, Steill JD, Polfer NC, Oomens J: Peptide length, steric effects, and ion solvation govern zwitterion stabilization in barium-chelated di- and tripeptides. J Phys Chem B. 2009 Aug 6;113(31):10552-4. doi: 10.1021/jp905060n. [PubMed:19606889 ]
  8. Smith MW, Tyreman DR, Payne GM, Marshall NJ, Payne JW: Substrate specificity of the periplasmic dipeptide-binding protein from Escherichia coli: experimental basis for the design of peptide prodrugs. Microbiology. 1999 Oct;145 ( Pt 10):2891-901. [PubMed:10537211 ]