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Showing metabocard for Alanylglycine (HMDB0006899)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-08-14 18:37:03 UTC
Update Date2023-02-21 17:17:22 UTC
HMDB IDHMDB0006899
Secondary Accession Numbers
  • HMDB0028687
  • HMDB06899
  • HMDB28687
Metabolite Identification
Common NameAlanylglycine
DescriptionAlanylglycine is a dipeptide composed of alanine and glycine that is found in human urine. It is a breakdown product from endogenous and exogenous proteins. This peptide is generated by dipeptidyl-dipeptidase (or tetrapeptide dipeptidase) which leads to the release of dipeptides from a tetrapeptide (more specifically: Ala-GlyAla-Gly). The enzyme acts more slowly on Ala-AlaAla-Ala and Gly-GlyGly-Gly.
Structure
Data?1676999842
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006899 (Alanylglycine)


  Mrv1652305161919482D          

 10  9  0  0  0  0            999 V2000
 2500.7149 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9999 2500.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2850 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5701 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8550 2499.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5701 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4298 2500.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.1449 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4298 2501.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7149 2498.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
M  END
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3D MOL for HMDB0006899 (Alanylglycine)

HMDB0006899
     RDKit          3D
Alanylglycine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.7500   -0.4009    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    0.6299    0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7019    1.1597   -1.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    0.0631    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.4262    1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.0830   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -0.4640    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -0.3395   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    0.2110   -2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.8061   -0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.4232    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.3347    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -0.1890   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    1.4773    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.4084   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    1.9607   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.4942   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -1.5517    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.0394    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041   -0.5914   -0.0646 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
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0006899 (Alanylglycine)


  Mrv1652305161919482D          

 10  9  0  0  0  0            999 V2000
 2500.7149 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9999 2500.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2850 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5701 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8550 2499.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5701 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4298 2500.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.1449 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4298 2501.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7149 2498.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006899

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
CXISPYVYMQWFLE-VKHMYHEASA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.146

> <EXACT_MASS>
146.06914219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.756565235454445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-3.9484139203304505

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.317517836857874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6593788048355482

> <JCHEM_PKA_STRONGEST_BASIC>
8.388931382760987

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
33.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006899 (Alanylglycine)

HMDB0006899
     RDKit          3D
Alanylglycine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.7500   -0.4009    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    0.6299    0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7019    1.1597   -1.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    0.0631    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.4262    1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.0830   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -0.4640    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -0.3395   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    0.2110   -2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.8061   -0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.4232    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.3347    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -0.1890   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    1.4773    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.4084   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    1.9607   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.4942   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -1.5517    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.0394    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041   -0.5914   -0.0646 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
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0006899 (Alanylglycine)

HEADER    PROTEIN                                 16-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-19         0                                  
HETATM    1  C   UNK     0    4668.0014666.282   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4666.6664667.051   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4665.3324666.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4663.9984667.051   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    4662.6634666.282   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    4663.9984668.592   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    4669.3364667.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4670.6704666.282   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    4669.3364668.592   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0    4668.0014664.741   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0006899 (Alanylglycine)

COMPND    HMDB0006899
HETATM    1  C1  UNL     1      -2.750  -0.401   0.531  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.686   0.630   0.283  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.702   1.160  -1.051  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.377   0.063   0.662  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.256  -0.426   1.807  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.693   0.083  -0.258  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.979  -0.464   0.089  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.945  -0.339  -1.012  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.548   0.211  -2.089  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.242  -0.806  -0.878  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.414  -1.423   0.304  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.076  -0.335   1.595  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.622  -0.189  -0.144  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.885   1.477   0.976  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.894   0.408  -1.729  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.355   1.961  -1.090  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.575   0.494  -1.207  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.825  -1.552   0.339  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.405   0.039   0.986  1.00  0.00           H  
HETATM   20  H10 UNL     1       4.804  -0.591  -0.065  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16
CONECT    4    5    5    6
CONECT    6    7   17
CONECT    7    8   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for HMDB0006899 (Alanylglycine)

C[C@H](N)C(=O)NCC(O)=O
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INCHI for HMDB0006899 (Alanylglycine)

InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AGChEBI
L-Ala-glyChEBI
N-L-AlanylglycineChEBI
(S)-AlanylglycineHMDB
a-g DipeptideHMDB
AG dipeptideHMDB
Ala-glyHMDB
Alanine glycine dipeptideHMDB
Alanine-glycine dipeptideHMDB
Alanyl-glycineHMDB
L-AlanylglycineHMDB
L-alpha-AlanylglycineHMDB
L-Α-alanylglycineHMDB
N-AlanylglycineHMDB
NSC 89597HMDB
AlanylglycineChEBI
Chemical FormulaC5H10N2O3
Average Molecular Weight146.146
Monoisotopic Molecular Weight146.06914219
IUPAC Name2-[(2S)-2-aminopropanamido]acetic acid
Traditional Name[(2S)-2-aminopropanamido]acetic acid
CAS Registry Number687-69-4
SMILES
C[C@H](N)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1
InChI KeyCXISPYVYMQWFLE-VKHMYHEASA-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
  • Amino acid
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic zwitterion
  • Primary aliphatic amine
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • 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
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility68.3 g/LALOGPS
logP-2.9ALOGPS
logP-3.9ChemAxon
logS-0.33ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.3 m³·mol⁻¹ChemAxon
Polarizability13.76 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]+131.01630932474
DeepCCS[M-H]-127.18930932474
DeepCCS[M-2H]-164.52830932474
DeepCCS[M+Na]+140.06830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlanylglycineC[C@H](N)C(=O)NCC(O)=O2339.0Standard polar33892256
AlanylglycineC[C@H](N)C(=O)NCC(O)=O1338.1Standard non polar33892256
AlanylglycineC[C@H](N)C(=O)NCC(O)=O1586.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alanylglycine,1TMS,isomer #1C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C1529.5Semi standard non polar33892256
Alanylglycine,1TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O1550.6Semi standard non polar33892256
Alanylglycine,1TMS,isomer #3C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C1542.8Semi standard non polar33892256
Alanylglycine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1637.5Semi standard non polar33892256
Alanylglycine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1603.5Standard non polar33892256
Alanylglycine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C2146.3Standard polar33892256
Alanylglycine,2TMS,isomer #2C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1546.7Semi standard non polar33892256
Alanylglycine,2TMS,isomer #2C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1667.2Standard non polar33892256
Alanylglycine,2TMS,isomer #2C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2310.6Standard polar33892256
Alanylglycine,2TMS,isomer #3C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1722.1Semi standard non polar33892256
Alanylglycine,2TMS,isomer #3C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1633.5Standard non polar33892256
Alanylglycine,2TMS,isomer #3C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2377.8Standard polar33892256
Alanylglycine,2TMS,isomer #4C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C1627.7Semi standard non polar33892256
Alanylglycine,2TMS,isomer #4C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C1653.8Standard non polar33892256
Alanylglycine,2TMS,isomer #4C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C2025.2Standard polar33892256
Alanylglycine,3TMS,isomer #1C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1771.8Semi standard non polar33892256
Alanylglycine,3TMS,isomer #1C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1709.6Standard non polar33892256
Alanylglycine,3TMS,isomer #1C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1972.1Standard polar33892256
Alanylglycine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1639.1Semi standard non polar33892256
Alanylglycine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1692.5Standard non polar33892256
Alanylglycine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1833.8Standard polar33892256
Alanylglycine,3TMS,isomer #3C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1744.2Semi standard non polar33892256
Alanylglycine,3TMS,isomer #3C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1763.4Standard non polar33892256
Alanylglycine,3TMS,isomer #3C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1945.2Standard polar33892256
Alanylglycine,4TMS,isomer #1C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1785.7Semi standard non polar33892256
Alanylglycine,4TMS,isomer #1C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1805.2Standard non polar33892256
Alanylglycine,4TMS,isomer #1C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1771.9Standard polar33892256
Alanylglycine,1TBDMS,isomer #1C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C1773.6Semi standard non polar33892256
Alanylglycine,1TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O1836.3Semi standard non polar33892256
Alanylglycine,1TBDMS,isomer #3C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C1776.7Semi standard non polar33892256
Alanylglycine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2101.1Semi standard non polar33892256
Alanylglycine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2007.1Standard non polar33892256
Alanylglycine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2238.2Standard polar33892256
Alanylglycine,2TBDMS,isomer #2C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1996.9Semi standard non polar33892256
Alanylglycine,2TBDMS,isomer #2C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2045.3Standard non polar33892256
Alanylglycine,2TBDMS,isomer #2C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2379.7Standard polar33892256
Alanylglycine,2TBDMS,isomer #3C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2222.9Semi standard non polar33892256
Alanylglycine,2TBDMS,isomer #3C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2056.5Standard non polar33892256
Alanylglycine,2TBDMS,isomer #3C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2330.9Standard polar33892256
Alanylglycine,2TBDMS,isomer #4C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2116.1Semi standard non polar33892256
Alanylglycine,2TBDMS,isomer #4C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2042.1Standard non polar33892256
Alanylglycine,2TBDMS,isomer #4C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2195.4Standard polar33892256
Alanylglycine,3TBDMS,isomer #1C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2456.3Semi standard non polar33892256
Alanylglycine,3TBDMS,isomer #1C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2324.1Standard non polar33892256
Alanylglycine,3TBDMS,isomer #1C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2252.0Standard polar33892256
Alanylglycine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2329.8Semi standard non polar33892256
Alanylglycine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2291.9Standard non polar33892256
Alanylglycine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2210.1Standard polar33892256
Alanylglycine,3TBDMS,isomer #3C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2427.5Semi standard non polar33892256
Alanylglycine,3TBDMS,isomer #3C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2358.6Standard non polar33892256
Alanylglycine,3TBDMS,isomer #3C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2251.5Standard polar33892256
Alanylglycine,4TBDMS,isomer #1C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2652.1Semi standard non polar33892256
Alanylglycine,4TBDMS,isomer #1C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2569.8Standard non polar33892256
Alanylglycine,4TBDMS,isomer #1C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2245.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alanylglycine 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 - Alanylglycine 20V, Negative-QTOFsplash10-0006-9100000000-8343067fcc93b4afc46f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylglycine 10V, Negative-QTOFsplash10-004i-1900000000-a5da8fcb5480e04078822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylglycine 40V, Negative-QTOFsplash10-0006-9000000000-6e0fdc788581365cbe142021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 10V, Positive-QTOFsplash10-0002-5900000000-8fa075fdba9c7139d8872019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 20V, Positive-QTOFsplash10-0006-9000000000-4d30c875ef57916f7e132019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 40V, Positive-QTOFsplash10-0a6r-9000000000-3d835db294387984e9c12019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 10V, Negative-QTOFsplash10-0002-0900000000-b5286fb050c724bc01d62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 20V, Negative-QTOFsplash10-00dj-7900000000-192cacfc6784977ccfce2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 40V, Negative-QTOFsplash10-05fr-9000000000-353a9bff0346026372492019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 10V, Negative-QTOFsplash10-0002-1900000000-06866d5fb3f5c555e4342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 20V, Negative-QTOFsplash10-00ea-9200000000-9508ac1b9640a01db0f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 40V, Negative-QTOFsplash10-0006-9000000000-04a76c9817b851d36b302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 10V, Positive-QTOFsplash10-0006-9200000000-994e59a572fb27c41e6c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 20V, Positive-QTOFsplash10-0006-9000000000-55d7984758463afbd1d62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglycine 40V, Positive-QTOFsplash10-0006-9000000000-05dd55ad680f6b7dc7e32021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID5365657
KEGG Compound IDNot Available
BioCyc IDALA-GLY
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6998028
PDB IDNot Available
ChEBI ID73757
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Hedwig GR, Hogseth E, Hoiland H: Volumetric properties of the glycyl group of proteins in aqueous solution at high pressures. Phys Chem Chem Phys. 2008 Feb 14;10(6):884-97. doi: 10.1039/b706345h. Epub 2007 Oct 5. [PubMed:18231691 ]
  2. Gullion T, Kishore R, Asakura T: Determining dihedral angles and local structure in silk peptide by 13C-2H REDOR. J Am Chem Soc. 2003 Jun 25;125(25):7510-1. [PubMed:12812479 ]
  3. Watabe M, Kai M, Asanuma S, Yoshikane M, Horiuchi A, Ogasawara A, Watanabe T, Mikami T, Matsumoto T: Platinum(IV) complexes with dipeptide. X-ray crystal structure, 195Pt NMR spectra, and their inhibitory glucose metabolism activity in Candida albicans. Inorg Chem. 2001 Mar 26;40(7):1496-500. [PubMed:11261956 ]
  4. Chen WJ, Boehlert CC, Rider K, Armstrong RN: Synthesis and characterization of the oxygen and desthio analogues of glutathione as dead-end inhibitors of glutathione S-transferase. Biochem Biophys Res Commun. 1985 Apr 16;128(1):233-40. [PubMed:3985965 ]
  5. Barding GA Jr, Fukao T, Beni S, Bailey-Serres J, Larive CK: Differential metabolic regulation governed by the rice SUB1A gene during submergence stress and identification of alanylglycine by 1H NMR spectroscopy. J Proteome Res. 2012 Jan 1;11(1):320-30. doi: 10.1021/pr200919b. Epub 2011 Nov 11. [PubMed:22017194 ]
  6. Vogt LJ, Sim-Selley LJ, Childers SR, Wiley RG, Vogt BA: Colocalization of mu-opioid receptors and activated G-proteins in rat cingulate cortex. J Pharmacol Exp Ther. 2001 Dec;299(3):840-8. [PubMed:11714867 ]
  7. Rai DK, Mooney A, Kenny PT: A tandem mass spectrometric investigation of N-(3-ferrocenyl-2-naphthoyl) dipeptide ethyl esters and N-(6-ferrocenyl-2-naphthoyl) dipeptide ethyl esters. Rapid Commun Mass Spectrom. 2011 Oct 15;25(19):2905-10. doi: 10.1002/rcm.5184. [PubMed:21913269 ]
  8. Blagojevic V, Chramow A, Schneider BB, Covey TR, Bohme DK: Differential mobility spectrometry of isomeric protonated dipeptides: modifier and field effects on ion mobility and stability. Anal Chem. 2011 May 1;83(9):3470-6. doi: 10.1021/ac200100s. Epub 2011 Apr 19. [PubMed:21504141 ]
  9. Watabe M, Fukuda H, Kitsukawa K, Nakajima H, Yukawa Y, Igarashi S, Fujii Y, Takayama T: Preparation of platinum(IV) complexes with dipeptide and diimine. X-ray crystal structure and 195Pt NMR spectra. J Inorg Biochem. 2006 Oct;100(10):1653-9. Epub 2006 Jun 9. [PubMed:16857262 ]
  10. Tafazzoli M, Amini SK: Theoretical 13C chemical shift, 14N, and 2H quadrupole coupling- constant studies of hydrogen bonding in L-alanylglycine dipeptide. Magn Reson Chem. 2008 Apr;46(4):370-6. doi: 10.1002/mrc.2185. [PubMed:18273875 ]
  11. Price WD, Williams ER: Activation of Peptide ions by blackbody radiation: factors that lead to dissociation kinetics in the rapid energy exchange limit. J Phys Chem A. 1997 Nov 20;101(47):8844-52. [PubMed:16604162 ]
  12. Barding GA Jr, Beni S, Fukao T, Bailey-Serres J, Larive CK: Comparison of GC-MS and NMR for metabolite profiling of rice subjected to submergence stress. J Proteome Res. 2013 Feb 1;12(2):898-909. doi: 10.1021/pr300953k. Epub 2012 Dec 27. [PubMed:23205590 ]
  13. Karnezis A, Barlow CK, O'Hair RA, McFadyen WD: Peptide derivatization as a strategy to form fixed-charge peptide radicals. Rapid Commun Mass Spectrom. 2006;20(19):2865-70. [PubMed:16941727 ]
  14. Hovagimyan KG, Gerig JT: Interactions of trimethylamine N-oxide and water with cyclo-alanylglycine. J Phys Chem B. 2005 Dec 22;109(50):24142-51. [PubMed:16375406 ]
  15. Padmaja L, Ravikumar C, James C, Jayakumar VS, Hubert Joe I: Analysis of vibrational spectra of L-alanylglycine based on density functional theory calculations. Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 1;71(1):252-62. doi: 10.1016/j.saa.2007.12.019. Epub 2007 Dec 28. [PubMed:18243781 ]
  16. Stevens MM, Allen S, Davies MC, Roberts CJ, Sakata JK, Tendler SJ, Tirrell DA, Williams PM: Molecular level investigations of the inter- and intramolecular interactions of pH-responsive artificial triblock proteins. Biomacromolecules. 2005 May-Jun;6(3):1266-71. [PubMed:15877341 ]
  17. Strickler MA, Gerig JT: Intermolecular Overhauser effects in fluoroalcohol solutions of cyclo-alanylglycine. Biopolymers. 2002 Aug 15;64(5):227-35. [PubMed:12115130 ]
  18. Dunkel A, Hofmann T: Sensory-directed identification of beta-alanyl dipeptides as contributors to the thick-sour and white-meaty orosensation induced by chicken broth. J Agric Food Chem. 2009 Nov 11;57(21):9867-77. doi: 10.1021/jf900948r. [PubMed:19817413 ]