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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:15:42 UTC

Update Date

2022-11-23 22:25:18 UTC

HMDB ID

HMDB0248092

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Alanyl-L-alanyl-L-alanine

Description

L-Alanyl-L-alanyl-L-alanine belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on L-Alanyl-L-alanyl-L-alanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-alanyl-l-alanyl-l-alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Alanyl-L-alanyl-L-alanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248092
     RDKit          3D
Ala-Ala-Ala
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9209   -0.0394   -2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -0.6848   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -2.0827   -1.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.0054   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    1.2341   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -0.6508    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    0.0497    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -0.5556    2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.0208    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.5840   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    0.6546    0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.6440    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.0237    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.0440   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    2.9870    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    2.3176   -0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    1.0573   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -0.5030   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.1818   -3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -0.5540   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -2.6718   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.3860   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.6809   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.1277    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.5381    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.0866    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -1.5997    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.1707    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.0731   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    0.2849    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -1.0760    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.2738    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.7338   -1.4886 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
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
M  END

  Mrv1652309112103152D          

 16 15  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248092

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)NC(C)C(=O)NC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)

> <INCHI_KEY>
BYXHQQCXAJARLQ-UHFFFAOYSA-N

> <FORMULA>
C9H17N3O4

> <MOLECULAR_WEIGHT>
231.252

> <EXACT_MASS>
231.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.871140546788855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.9163827657214387

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.531649681080964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.65418680431152

> <JCHEM_PKA_STRONGEST_BASIC>
8.087685154267907

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
55.0921

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248092
     RDKit          3D
Ala-Ala-Ala
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9209   -0.0394   -2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -0.6848   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -2.0827   -1.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.0054   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    1.2341   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -0.6508    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    0.0497    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -0.5556    2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.0208    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.5840   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    0.6546    0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.6440    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.0237    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.0440   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    2.9870    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    2.3176   -0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    1.0573   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -0.5030   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.1818   -3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -0.5540   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -2.6718   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.3860   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.6809   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.1277    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.5381    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.0866    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -1.5997    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.1707    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.0731   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    0.2849    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -1.0760    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.2738    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.7338   -1.4886 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
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       8.264   4.771   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       5.596   6.311   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
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   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0248092
HETATM    1  C1  UNL     1       3.921  -0.039  -2.649  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.718  -0.685  -1.277  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.489  -2.083  -1.459  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.674   0.005  -0.518  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.794   1.234  -0.312  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.514  -0.651   0.006  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.511   0.050   0.745  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.436  -0.556   2.146  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.817   0.021   0.083  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.943  -0.584  -1.011  1.00  0.00           O  
HETATM   11  N3  UNL     1      -1.945   0.655   0.650  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.252   0.644   0.030  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.299   0.024   0.929  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.707   2.044  -0.245  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.957   2.987   0.071  1.00  0.00           O  
HETATM   16  O4  UNL     1      -4.917   2.318  -0.832  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.140   1.057  -2.530  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.793  -0.503  -3.145  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.016  -0.182  -3.256  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.709  -0.554  -0.756  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.173  -2.672  -0.935  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.569  -2.386  -2.468  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.447  -1.681  -0.186  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.822   1.128   0.806  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.640  -0.538   2.422  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.044   0.087   2.812  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.753  -1.600   2.110  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.876   1.171   1.567  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.176   0.073  -0.914  1.00  0.00           H  
HETATM   30  H14 UNL     1      -5.306   0.285   0.593  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.182  -1.076   0.836  1.00  0.00           H  
HETATM   32  H16 UNL     1      -4.119   0.274   1.999  1.00  0.00           H  
HETATM   33  H17 UNL     1      -5.389   1.734  -1.489  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22
CONECT    4    5    5    6
CONECT    6    7   23
CONECT    7    8    9   24
CONECT    8   25   26   27
CONECT    9   10   10   11
CONECT   11   12   28
CONECT   12   13   14   29
CONECT   13   30   31   32
CONECT   14   15   15   16
CONECT   16   33
END

HMDB0248092
     RDKit          3D
Ala-Ala-Ala
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9209   -0.0394   -2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -0.6848   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -2.0827   -1.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.0054   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    1.2341   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -0.6508    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    0.0497    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -0.5556    2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.0208    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.5840   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    0.6546    0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.6440    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.0237    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.0440   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    2.9870    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    2.3176   -0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    1.0573   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -0.5030   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.1818   -3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -0.5540   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -2.6718   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.3860   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.6809   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.1277    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.5381    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.0866    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -1.5997    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.1707    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.0731   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    0.2849    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -1.0760    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.2738    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.7338   -1.4886 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
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)propanoate	HMDB

Chemical Formula

C₉H₁₇N₃O₄

Average Molecular Weight

231.252

Monoisotopic Molecular Weight

231.121906039

IUPAC Name

2-[2-(2-aminopropanamido)propanamido]propanoic acid

Traditional Name

2-[2-(2-aminopropanamido)propanamido]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)NC(C)C(=O)NC(C)C(O)=O

InChI Identifier

InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)

InChI Key

BYXHQQCXAJARLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Amine
Organooxygen compound
Primary amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-3.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.09 m³·mol⁻¹	ChemAxon
Polarizability	22.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.95	30932474
DeepCCS	[M-H]-	147.592	30932474
DeepCCS	[M-2H]-	182.272	30932474
DeepCCS	[M+Na]+	157.365	30932474
AllCCS	[M+H]+	151.3	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.1	32859911
AllCCS	[M-H]-	151.9	32859911
AllCCS	[M+Na-2H]-	152.8	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ala-Ala-Ala	CC(N)C(=O)NC(C)C(=O)NC(C)C(O)=O	2994.5	Standard polar	33892256
Ala-Ala-Ala	CC(N)C(=O)NC(C)C(=O)NC(C)C(O)=O	1820.5	Standard non polar	33892256
Ala-Ala-Ala	CC(N)C(=O)NC(C)C(=O)NC(C)C(O)=O	2029.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ala-Ala-Ala,2TMS,isomer #1	CC(NC(=O)C(C)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2071.8	Semi standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #1	CC(NC(=O)C(C)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	1998.1	Standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #1	CC(NC(=O)C(C)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2874.3	Standard polar	33892256
Ala-Ala-Ala,2TMS,isomer #2	CC(N)C(=O)N(C(C)C(=O)NC(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1986.5	Semi standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #2	CC(N)C(=O)N(C(C)C(=O)NC(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2089.0	Standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #2	CC(N)C(=O)N(C(C)C(=O)NC(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3058.5	Standard polar	33892256
Ala-Ala-Ala,2TMS,isomer #3	CC(N)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2013.0	Semi standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #3	CC(N)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2012.7	Standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #3	CC(N)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3351.3	Standard polar	33892256
Ala-Ala-Ala,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2074.5	Semi standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2021.6	Standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2926.5	Standard polar	33892256
Ala-Ala-Ala,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2067.5	Semi standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2035.9	Standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2948.5	Standard polar	33892256
Ala-Ala-Ala,2TMS,isomer #6	CC(NC(=O)C(C)NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2185.9	Semi standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #6	CC(NC(=O)C(C)NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2074.7	Standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #6	CC(NC(=O)C(C)NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3164.7	Standard polar	33892256
Ala-Ala-Ala,2TMS,isomer #7	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	1994.1	Semi standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #7	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2102.6	Standard non polar	33892256
Ala-Ala-Ala,2TMS,isomer #7	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3113.8	Standard polar	33892256
Ala-Ala-Ala,3TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2069.8	Semi standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2108.2	Standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2491.6	Standard polar	33892256
Ala-Ala-Ala,3TMS,isomer #2	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2210.4	Semi standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #2	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2116.8	Standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #2	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2660.0	Standard polar	33892256
Ala-Ala-Ala,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2068.5	Semi standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2077.8	Standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2518.9	Standard polar	33892256
Ala-Ala-Ala,3TMS,isomer #4	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2022.6	Semi standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #4	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2175.1	Standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #4	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2829.3	Standard polar	33892256
Ala-Ala-Ala,3TMS,isomer #5	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2237.3	Semi standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #5	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2171.8	Standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #5	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2729.7	Standard polar	33892256
Ala-Ala-Ala,3TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2084.9	Semi standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2139.8	Standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2603.7	Standard polar	33892256
Ala-Ala-Ala,3TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2212.1	Semi standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2153.7	Standard non polar	33892256
Ala-Ala-Ala,3TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2751.8	Standard polar	33892256
Ala-Ala-Ala,4TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2112.6	Semi standard non polar	33892256
Ala-Ala-Ala,4TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2206.5	Standard non polar	33892256
Ala-Ala-Ala,4TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2284.6	Standard polar	33892256
Ala-Ala-Ala,4TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2225.2	Semi standard non polar	33892256
Ala-Ala-Ala,4TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2225.1	Standard non polar	33892256
Ala-Ala-Ala,4TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2409.7	Standard polar	33892256
Ala-Ala-Ala,4TMS,isomer #3	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2245.2	Semi standard non polar	33892256
Ala-Ala-Ala,4TMS,isomer #3	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2222.7	Standard non polar	33892256
Ala-Ala-Ala,4TMS,isomer #3	CC(NC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2422.9	Standard polar	33892256
Ala-Ala-Ala,4TMS,isomer #4	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2252.9	Semi standard non polar	33892256
Ala-Ala-Ala,4TMS,isomer #4	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2274.9	Standard non polar	33892256
Ala-Ala-Ala,4TMS,isomer #4	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2534.1	Standard polar	33892256
Ala-Ala-Ala,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2303.5	Semi standard non polar	33892256
Ala-Ala-Ala,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2333.8	Standard non polar	33892256
Ala-Ala-Ala,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2238.6	Standard polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #1	CC(NC(=O)C(C)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2542.4	Semi standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #1	CC(NC(=O)C(C)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2398.4	Standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #1	CC(NC(=O)C(C)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2908.9	Standard polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #2	CC(N)C(=O)N(C(C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2476.9	Semi standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #2	CC(N)C(=O)N(C(C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2477.3	Standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #2	CC(N)C(=O)N(C(C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3072.5	Standard polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #3	CC(N)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2487.1	Semi standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #3	CC(N)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2418.8	Standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #3	CC(N)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3268.4	Standard polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	2567.7	Semi standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	2419.0	Standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	2957.7	Standard polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2567.8	Semi standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2416.7	Standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2972.4	Standard polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #6	CC(NC(=O)C(C)NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2658.7	Semi standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #6	CC(NC(=O)C(C)NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2453.2	Standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #6	CC(NC(=O)C(C)NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3092.3	Standard polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #7	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2476.5	Semi standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #7	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2465.4	Standard non polar	33892256
Ala-Ala-Ala,2TBDMS,isomer #7	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.0	Standard polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(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)C	2787.4	Semi standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(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)C	2657.7	Standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(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)C	2782.2	Standard polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #2	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2890.9	Semi standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #2	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2682.6	Standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #2	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2856.3	Standard polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2766.0	Semi standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2652.2	Standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.3	Standard polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #4	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.8	Semi standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #4	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2716.1	Standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #4	CC(N)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.3	Standard polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #5	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	2900.9	Semi standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #5	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	2713.4	Standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #5	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	2919.7	Standard polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.7	Semi standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2681.7	Standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2863.2	Standard polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2907.1	Semi standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2703.3	Standard non polar	33892256
Ala-Ala-Ala,3TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2939.2	Standard polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.8	Semi standard non polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.1	Standard non polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2739.7	Standard polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3120.1	Semi standard non polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2926.1	Standard non polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2771.8	Standard polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #3	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3125.7	Semi standard non polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #3	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.9	Standard non polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #3	CC(NC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2774.4	Standard polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #4	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3130.8	Semi standard non polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #4	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2956.3	Standard non polar	33892256
Ala-Ala-Ala,4TBDMS,isomer #4	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2848.3	Standard polar	33892256
Ala-Ala-Ala,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3354.1	Semi standard non polar	33892256
Ala-Ala-Ala,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.1	Standard non polar	33892256
Ala-Ala-Ala,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C)N(C(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2763.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9400000000-1149b2cd0cdd517bf65d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanyl-L-alanyl-L-alanine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Alanyl-L-alanyl-L-alanine 10V, Positive-QTOF	splash10-01po-5930000000-2c736184b6abab724690	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Alanyl-L-alanyl-L-alanine 20V, Positive-QTOF	splash10-0006-9100000000-2d2322e33ddb7e4270a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Alanyl-L-alanyl-L-alanine 40V, Positive-QTOF	splash10-0006-9000000000-cefbfc4d7f20dc06eda3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Alanyl-L-alanyl-L-alanine 10V, Negative-QTOF	splash10-001i-1290000000-3d8a12f2d6d643083536	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Alanyl-L-alanyl-L-alanine 20V, Negative-QTOF	splash10-000i-9100000000-6ce4e538411ee3821f26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Alanyl-L-alanyl-L-alanine 40V, Negative-QTOF	splash10-000l-9000000000-d9c89bee333c3a83b604	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

231450

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

263468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for L-Alanyl-L-alanyl-L-alanine (HMDB0248092)

MOL for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

3D MOL for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

3D SDF for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

3D-SDF for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

PDB for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

3D PDB for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

SMILES for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

INCHI for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

Structure for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

3D Structure for HMDB0248092 (L-Alanyl-L-alanyl-L-alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra