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Showing metabocard for Valerylglycine (HMDB0000927)

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enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:18 UTC
HMDB IDHMDB0000927
Secondary Accession Numbers
  • HMDB00927
Metabolite Identification
Common NameValerylglycine
DescriptionValerylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:acyl-CoA + glycine < -- > CoA + N-acylglycineValerylglycine are identified based on their liquid chromatographic-atmospheric pressure chemical ionization mass spectra (LC-APCI-MS)(PMID:8548022 ).
Structure
Data?1676999718
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000927 (Valerylglycine)

Valerylglycine.mol
  Mrv1652305271900322D          

 11 10  0  0  0  0            999 V2000
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
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3D MOL for HMDB0000927 (Valerylglycine)

HMDB0000927
     RDKit          3D
Valerylglycine
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.9832   -0.0103    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -0.4538    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.2393   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.6054   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    0.1432   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    1.0081    0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -0.1464   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.5631    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.0953    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.8100   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    0.6332    0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -0.4541    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.0962    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -0.2982   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.5191    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    0.1491    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.8325   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.8190   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -1.7000   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.3177   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.8704   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.6664    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    0.4366    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230    1.6199    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0000927 (Valerylglycine)

Valerylglycine.mol
  Mrv1652305271900322D          

 11 10  0  0  0  0            999 V2000
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000927

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
NYZBWOSRZJKQAI-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.667799983186008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentanamidoacetic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.2610442230000001

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.910035040352945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166378613948901

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6779496411899242

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
39.2761

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valerylglycine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000927 (Valerylglycine)

HMDB0000927
     RDKit          3D
Valerylglycine
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.9832   -0.0103    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -0.4538    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.2393   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.6054   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    0.1432   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    1.0081    0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -0.1464   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.5631    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.0953    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.8100   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    0.6332    0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -0.4541    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.0962    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -0.2982   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.5191    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    0.1491    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.8325   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.8190   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -1.7000   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.3177   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.8704   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.6664    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    0.4366    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230    1.6199    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0000927 (Valerylglycine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Valerylglycine.mol                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.001   0.385   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334   0.385   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667  -0.385   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   1.925   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.335  -0.385   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -1.925   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.385   0.000  0.00  0.00           C+0
CONECT    1    3    4    5                                                  
CONECT    2    3    6                                                       
CONECT    3    2    1                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    7    8    2                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0000927 (Valerylglycine)

COMPND    HMDB0000927
HETATM    1  C1  UNL     1      -3.983  -0.010   0.304  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.514  -0.454   0.387  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.934  -0.239  -0.969  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.501  -0.605  -1.135  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.430   0.143  -0.262  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.049   1.008   0.503  1.00  0.00           O  
HETATM    7  N1  UNL     1       1.815  -0.146  -0.325  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.756   0.563   0.511  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.146   0.095   0.275  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.390  -0.810  -0.565  1.00  0.00           O  
HETATM   11  O3  UNL     1       5.199   0.633   0.963  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.577  -0.454   1.121  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.964   1.096   0.372  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.338  -0.298  -0.692  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.485  -1.519   0.714  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.083   0.149   1.193  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.053   0.833  -1.237  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.514  -0.819  -1.717  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.324  -1.700  -1.093  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.223  -0.318  -2.187  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.190  -0.870  -0.969  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.766   1.666   0.273  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.527   0.437   1.589  1.00  0.00           H  
HETATM   24  H13 UNL     1       5.323   1.620   1.163  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6    7
CONECT    7    8   21
CONECT    8    9   22   23
CONECT    9   10   10   11
CONECT   11   24
END
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SMILES for HMDB0000927 (Valerylglycine)

CCCCC(=O)NCC(O)=O
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INCHI for HMDB0000927 (Valerylglycine)

InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-N-ValerylglycineHMDB
N-PentanoylglycineHMDB
N-Valeryl-glycineHMDB
2-[(1-Hydroxypentylidene)amino]acetateHMDB
Chemical FormulaC7H13NO3
Average Molecular Weight159.183
Monoisotopic Molecular Weight159.089543287
IUPAC Name2-pentanamidoacetic acid
Traditional Namevalerylglycine
CAS Registry Number24003-66-5
SMILES
CCCCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)
InChI KeyNYZBWOSRZJKQAI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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 Solubility7.14 g/LALOGPS
logP0.39ALOGPS
logP0.26ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.28 m³·mol⁻¹ChemAxon
Polarizability16.67 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
DarkChem[M+H]+136.44131661259
DarkChem[M-H]-133.18631661259
AllCCS[M+H]+136.88732859911
AllCCS[M-H]-135.36932859911
DeepCCS[M+H]+133.92430932474
DeepCCS[M-H]-130.71530932474
DeepCCS[M-2H]-167.49330932474
DeepCCS[M+Na]+142.73330932474
AllCCS[M+H]+136.932859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+140.532859911
AllCCS[M+Na]+141.632859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-139.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ValerylglycineCCCCC(=O)NCC(O)=O2410.1Standard polar33892256
ValerylglycineCCCCC(=O)NCC(O)=O1384.5Standard non polar33892256
ValerylglycineCCCCC(=O)NCC(O)=O1534.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Valerylglycine,1TMS,isomer #1CCCCC(=O)NCC(=O)O[Si](C)(C)C1518.8Semi standard non polar33892256
Valerylglycine,1TMS,isomer #2CCCCC(=O)N(CC(=O)O)[Si](C)(C)C1512.8Semi standard non polar33892256
Valerylglycine,2TMS,isomer #1CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1562.4Semi standard non polar33892256
Valerylglycine,2TMS,isomer #1CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1571.3Standard non polar33892256
Valerylglycine,2TMS,isomer #1CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1716.8Standard polar33892256
Valerylglycine,1TBDMS,isomer #1CCCCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C1751.1Semi standard non polar33892256
Valerylglycine,1TBDMS,isomer #2CCCCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C1735.3Semi standard non polar33892256
Valerylglycine,2TBDMS,isomer #1CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2015.6Semi standard non polar33892256
Valerylglycine,2TBDMS,isomer #1CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1968.9Standard non polar33892256
Valerylglycine,2TBDMS,isomer #1CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1989.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Valerylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-054x-9200000000-5a086a894a2a7df3a57f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valerylglycine GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9100000000-9dad2db1898707924c072017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valerylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valerylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valerylglycine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valerylglycine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valerylglycine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Valerylglycine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-004r-9000000000-bc78ad0489d47f05ed612012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valerylglycine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-1446177631bb58074a982012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valerylglycine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-052f-9000000000-992825a722cc7118e80b2012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 10V, Positive-QTOFsplash10-03di-6900000000-75b736e5db68deef5e502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 20V, Positive-QTOFsplash10-0a6r-9200000000-3c98da45af2d9778f4ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 40V, Positive-QTOFsplash10-0a4i-9000000000-5f3a617ff09a46ba73042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 10V, Negative-QTOFsplash10-0a4i-0900000000-9235ba7040ca6470f72b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 20V, Negative-QTOFsplash10-0ab9-6900000000-5bc375467f41f82adf2b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 40V, Negative-QTOFsplash10-05fu-9000000000-d9cdaf24fe9dce6103592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 10V, Positive-QTOFsplash10-01t9-9400000000-bbd3ceba8bb53fd9d5ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 20V, Positive-QTOFsplash10-0a4l-9000000000-29e1b9cd92b680b2fbf12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 40V, Positive-QTOFsplash10-0a4i-9000000000-e1185e7285b4ff3116232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 10V, Negative-QTOFsplash10-0ab9-8900000000-94476a758863efb8059b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 20V, Negative-QTOFsplash10-00di-9400000000-dfc29e590c7f1ad1fe142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerylglycine 40V, Negative-QTOFsplash10-00di-9000000000-32f4a82a6e155d2a30a12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0086–0.2152 umol/mmol creatinineAdult (25-30 years old)Both
Not Available		 details
UrineDetected and Quantified0.0080–0.1469 umol/mmol creatinineAdult (25-30 years old)Both
Not Available		 details
UrineDetected and Quantified0.0117–0.0901 umol/mmol creatinineAdult (25-30 years old)Both
Not Available		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (24-38years old)Not SpecifiedNormal details
UrineDetected and Quantified0-0.12 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified<0.11 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.02 umol/mmol creatinineAdult (>18 years old)Not Specified
Propionic acidemia		 details
Associated Disorders and Diseases
Disease References
Propionic acidemia
  1. Riemersma M, Hazebroek MR, Helderman-van den Enden ATJM, Salomons GS, Ferdinandusse S, Brouwers MCGJ, van der Ploeg L, Heymans S, Glatz JFC, van den Wijngaard A, Krapels IPC, Bierau J, Brunner HG: Propionic acidemia as a cause of adult-onset dilated cardiomyopathy. Eur J Hum Genet. 2017 Nov;25(11):1195-1201. doi: 10.1038/ejhg.2017.127. Epub 2017 Aug 30. [PubMed:28853722 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022321
KNApSAcK IDNot Available
Chemspider ID3924818
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5878
PubChem Compound4737557
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029976
Good Scents IDNot Available
References
Synthesis ReferenceKatz, J.; Lieberman, I.; Barker, H. A. Formation of propionyl-, butyryl-, and other acylglycines by enzymes of Clostridium kluyveri. Journal of Biological Chemistry (1953), 200 431-41.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Morishima A, Grumbach MM, Simpson ER, Fisher C, Qin K: Aromatase deficiency in male and female siblings caused by a novel mutation and the physiological role of estrogens. J Clin Endocrinol Metab. 1995 Dec;80(12):3689-98. [PubMed:8530621 ]
  2. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  3. Ito T, Kidouchi K, Sugiyama N, Kajita M, Chiba T, Niwa T, Wada Y: Liquid chromatographic-atmospheric pressure chemical ionization mass spectrometric analysis of glycine conjugates and urinary isovalerylglycine in isovaleric acidemia. J Chromatogr B Biomed Appl. 1995 Aug 18;670(2):317-22. [PubMed:8548022 ]

Enzymes

Enzyme Details
1. Glycine N-acyltransferase
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:
GLYAT
Uniprot ID:
Q6IB77
Molecular weight:
18506.33
Enzyme Details
2. Glycine N-acyltransferase-like protein 1
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Acyltransferase which transfers an acyl group to the N-terminus of glutamine. Can use phenylacetyl-CoA as an acyl donor.
Gene Name:
GLYATL1
Uniprot ID:
Q969I3
Molecular weight:
35100.895
Enzyme Details
3. Glycine N-acyltransferase-like protein 2
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Mitochondrial acyltransferase which transfers the acyl group to the N-terminus of glycine. Conjugates numerous substrates, such as arachidonoyl-CoA and saturated medium and long-chain acyl-CoAs ranging from chain-length C8:0-CoA to C18:0-CoA, to form a variety of N-acylglycines. Shows a preference for monounsaturated fatty acid oleoyl-CoA (C18:1-CoA) as an acyl donor. Does not exhibit any activity toward C22:6-CoA and chenodeoxycholoyl-CoA, nor toward serine or alanine.
Gene Name:
GLYATL2
Uniprot ID:
Q8WU03
Molecular weight:
34277.055
Enzyme Details
4. Glycine N-acyltransferase-like protein 3
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Acyltransferase which transfers the acyl group to the N- terminus of glycine
Gene Name:
GLYATL3
Uniprot ID:
Q5SZD4
Molecular weight:
32703.3