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Showing metabocard for d-Alanyl-l-alanine (HMDB0244385)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:32:51 UTC
Update Date2021-09-26 22:52:05 UTC
HMDB IDHMDB0244385
Secondary Accession NumbersNone
Metabolite Identification
Common Named-Alanyl-l-alanine
DescriptionAlanyl-D-alanine, also known as a-a dipeptide 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. Alanyl-D-alanine has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), milk (cow), and rice (Oryza sativa). This could make alanyl-D-alanine a potential biomarker for the consumption of these foods. Alanyl-D-alanine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Alanyl-D-alanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-alanyl-l-alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically d-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244385 (d-Alanyl-l-alanine)

  Mrv1652312131717212D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  4  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for HMDB0244385 (d-Alanyl-l-alanine)

HMDB0246213
     RDKit          3D
Alanyl-D-alanine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.9508   -0.5311   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.4954    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    1.6118   -0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.1503    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.1694    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.1907   -0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.4664   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.3580   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.0377    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.4071    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.0007    1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.1038   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2397    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.0495   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.8723    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    1.6412   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    2.5014   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -2.0851    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.5474   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.3365   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.4965   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -1.2794   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    1.7769    2.1378 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  1  0
  4  6  2  3
  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  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  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 HMDB0244385 (d-Alanyl-l-alanine)

  Mrv1652312131717212D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  4  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244385

> <DATABASE_NAME>
hmdb

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

> <INCHI_KEY>
DEFJQIDDEAULHB-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.851853168162828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-2.7704645912620003

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.37002825790108

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4476579288503917

> <JCHEM_PKA_STRONGEST_BASIC>
9.569648950693022

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
38.3164

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244385 (d-Alanyl-l-alanine)

HMDB0246213
     RDKit          3D
Alanyl-D-alanine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.9508   -0.5311   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.4954    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    1.6118   -0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.1503    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.1694    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.1907   -0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.4664   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.3580   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.0377    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.4071    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.0007    1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.1038   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2397    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.0495   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.8723    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    1.6412   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    2.5014   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -2.0851    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.5474   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.3365   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.4965   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -1.2794   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    1.7769    2.1378 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  1  0
  4  6  2  3
  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  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0244385 (d-Alanyl-l-alanine)

HEADER    PROTEIN                                 13-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-17         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    7                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    8    9                                                  
CONECT    6    4   10   11                                                  
CONECT    7    3                                                            
CONECT    8    4    5                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0244385 (d-Alanyl-l-alanine)

COMPND    HMDB0244385
HETATM    1  C1  UNL     1      -2.275   0.047   1.340  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.071  -0.362  -0.085  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.874   0.512  -0.921  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.661  -0.260  -0.520  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.380  -0.622  -1.836  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.281   0.149   0.283  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.635   0.218  -0.231  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.212  -1.180  -0.133  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.465   1.101   0.624  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.943   1.650   1.623  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.791   1.343   0.364  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.565   1.115   1.416  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.063  -0.611   1.769  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.379  -0.079   1.969  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.414  -1.400  -0.254  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.879   0.289  -0.686  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.665   1.513  -0.711  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.838  -1.454  -2.186  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.641   0.584  -1.294  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.333  -1.386   0.959  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.144  -1.300  -0.689  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.469  -1.881  -0.517  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.149   2.013  -0.284  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17
CONECT    4    5    6    6
CONECT    5   18
CONECT    6    7
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 HMDB0244385 (d-Alanyl-l-alanine)

CC(N)C(O)=NC(C)C(O)=O
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INCHI for HMDB0244385 (d-Alanyl-l-alanine)

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)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H12N2O3
Average Molecular Weight160.1711
Monoisotopic Molecular Weight160.08479226
IUPAC Name2-[(2-amino-1-hydroxypropylidene)amino]propanoic acid
Traditional Name2-[(2-amino-1-hydroxypropylidene)amino]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(O)=NC(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)
InChI KeyDEFJQIDDEAULHB-UHFFFAOYSA-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
  • 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
  • Hydrocarbon derivative
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006399
KNApSAcK IDC00052800
Chemspider ID581
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound601
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]