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Showing metabocard for Monomethyl glutaric acid (HMDB0000858)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:14 UTC
HMDB IDHMDB0000858
Secondary Accession Numbers
  • HMDB00858
Metabolite Identification
Common NameMonomethyl glutaric acid
DescriptionMonomethyl glutaric acid, also known as 4-(methoxycarbonyl)butyrate or 2-methyleneglutarate, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a significant number of articles have been published on Monomethyl glutaric acid.
Structure
Data?1676999714
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000858 (Monomethyl glutaric acid)

Monomethyl glutarate.mol
  Mrv1652305271900222D          

 10  9  0  0  0  0            999 V2000
   -0.8250    0.0000    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
    0.4125   -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
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0000858 (Monomethyl glutaric acid)

HMDB0000858
     RDKit          3D
Monomethyl glutaric acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.9041    0.7443   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.2809   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.0221    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -1.8165    0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.5482    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.5610    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0028   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.9598   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.4892   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    2.3300   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    0.9346   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    1.6550    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -0.0324   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -1.8305    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -2.5019    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    0.2700    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -1.0363    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.5440   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.8196   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    2.9634    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  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
  5 14  1  0
  5 15  1  0
  6 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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3D SDF for HMDB0000858 (Monomethyl glutaric acid)

Monomethyl glutarate.mol
  Mrv1652305271900222D          

 10  9  0  0  0  0            999 V2000
   -0.8250    0.0000    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
    0.4125   -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
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000858

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)

> <INCHI_KEY>
IBMRTYCHDPMBFN-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.313992553637142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methoxy-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.19197975366666636

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.218306175572683

> <JCHEM_PKA_STRONGEST_BASIC>
-7.024135860366669

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
32.9071

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaric acid monomethyl ester

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000858 (Monomethyl glutaric acid)

HMDB0000858
     RDKit          3D
Monomethyl glutaric acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.9041    0.7443   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.2809   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.0221    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -1.8165    0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.5482    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.5610    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0028   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.9598   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.4892   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    2.3300   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    0.9346   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    1.6550    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -0.0324   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -1.8305    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -2.5019    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    0.2700    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -1.0363    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.5440   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.8196   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    2.9634    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  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
  5 14  1  0
  5 15  1  0
  6 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 HMDB0000858 (Monomethyl glutaric acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Monomethyl glutarate.mol                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8    9                                                  
CONECT    6    1                                                            
CONECT    7    1   10                                                       
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0000858 (Monomethyl glutaric acid)

COMPND    HMDB0000858
HETATM    1  C1  UNL     1      -2.904   0.744  -0.419  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.624   0.281  -0.042  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.368  -1.022   0.341  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.339  -1.816   0.348  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.045  -1.548   0.743  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.069  -0.561   0.678  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.295  -0.003  -0.714  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.421   0.960  -0.636  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.584   0.489  -0.554  1.00  0.00           O  
HETATM   10  O4  UNL     1       2.294   2.330  -0.646  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.921   0.935  -1.520  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.203   1.655   0.153  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.652  -0.032  -0.158  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.146  -1.830   1.830  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.167  -2.502   0.219  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.818   0.270   1.374  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.982  -1.036   1.044  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.424   0.544  -1.114  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.544  -0.820  -1.433  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.606   2.963   0.047  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for HMDB0000858 (Monomethyl glutaric acid)

COC(=O)CCCC(O)=O
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INCHI for HMDB0000858 (Monomethyl glutaric acid)

InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(Methoxycarbonyl)butyric acidChEBI
4-Methoxycarbonylbutanoic acidChEBI
Monomethyl glutarateChEBI
4-(Methoxycarbonyl)butyrateGenerator
4-MethoxycarbonylbutanoateGenerator
2-MethyleneglutarateHMDB
4-CarboxybutanoateHMDB
4-Carboxybutanoic acidHMDB
4-Carboxybutanoic acid methyl esterHMDB
5-Methoxy-5-oxopentanoateHMDB
5-Methoxy-5-oxopentanoic acidHMDB
Glutaric acid methyl esterHMDB
Glutaric acid methyl half esterHMDB
Glutaric acid monomethyl esterHMDB
Glutaric acid monomethylesterHMDB
Methyl glutarateHMDB
Methyl glutarate,monoHMDB
Methyl hydrogen glutarateHMDB
mono-Methyl glutarateHMDB
Monomethyl ester OF glutarateHMDB
Monomethyl ester OF glutaric acidHMDB
PentanedioateHMDB
Pentanedioic acidHMDB
Pentanedioic acid monomethyl esterHMDB
Chemical FormulaC6H10O4
Average Molecular Weight146.1412
Monoisotopic Molecular Weight146.057908808
IUPAC Name5-methoxy-5-oxopentanoic acid
Traditional Nameglutaric acid monomethyl ester
CAS Registry Number1501-27-5
SMILES
COC(=O)CCCC(O)=O
InChI Identifier
InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
InChI KeyIBMRTYCHDPMBFN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point150 - 151 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility57.6 g/LALOGPS
logP0.19ALOGPS
logP0.19ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity32.91 m³·mol⁻¹ChemAxon
Polarizability14.31 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]+132.51231661259
DarkChem[M-H]-129.28131661259
AllCCS[M+H]+134.10232859911
AllCCS[M-H]-131.14132859911
DeepCCS[M+H]+127.98530932474
DeepCCS[M-H]-124.73130932474
DeepCCS[M-2H]-161.28630932474
DeepCCS[M+Na]+136.54730932474
AllCCS[M+H]+134.132859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+138.932859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-136.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.91 minutes32390414
Predicted by Siyang on May 30, 20229.5122 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.9 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid59.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1333.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid307.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid106.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid272.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid330.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid738.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid278.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid895.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid245.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate518.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA231.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water298.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Monomethyl glutaric acidCOC(=O)CCCC(O)=O2264.7Standard polar33892256
Monomethyl glutaric acidCOC(=O)CCCC(O)=O1094.2Standard non polar33892256
Monomethyl glutaric acidCOC(=O)CCCC(O)=O1246.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Monomethyl glutaric acid,1TMS,isomer #1COC(=O)CCCC(=O)O[Si](C)(C)C1282.3Semi standard non polar33892256
Monomethyl glutaric acid,1TBDMS,isomer #1COC(=O)CCCC(=O)O[Si](C)(C)C(C)(C)C1504.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Monomethyl glutaric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-85284735b1db3deedb302017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Monomethyl glutaric acid GC-MS (1 TMS) - 70eV, Positivesplash10-0kmr-9500000000-e85caa1ba14ebb44d78a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Monomethyl glutaric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Monomethyl glutaric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl glutaric acid Quattro_QQQ 10V, N/A-QTOF (Annotated)splash10-02t9-9500000000-e5caac5ace69543e05e22012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl glutaric acid Quattro_QQQ 25V, N/A-QTOF (Annotated)splash10-0006-9000000000-a3583f0b1b836865929f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl glutaric acid Quattro_QQQ 40V, N/A-QTOF (Annotated)splash10-0006-9000000000-7367386631dcd87166f22012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl glutaric acid , negative-QTOFsplash10-0f6t-0900000000-ef965d7cd6e886deba242017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 10V, Positive-QTOFsplash10-004j-1900000000-a524a85a4054ac2b0efb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 20V, Positive-QTOFsplash10-0fvs-9800000000-7819f1be449b417d63b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 40V, Positive-QTOFsplash10-0a6u-9000000000-c1c7555cc2a29713bf982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 10V, Negative-QTOFsplash10-0002-0900000000-802b6c932cf976c618822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 20V, Negative-QTOFsplash10-01ot-5900000000-491b5fc13867ce9f02772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 40V, Negative-QTOFsplash10-0a4l-9000000000-499af4f9df33e46ff8792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 10V, Positive-QTOFsplash10-0ftb-8900000000-618ad9c7d2c1450040f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 20V, Positive-QTOFsplash10-0a4i-9000000000-9aac55cf5126b9148c0f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 40V, Positive-QTOFsplash10-052f-9000000000-f3389501842eee04de972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 10V, Negative-QTOFsplash10-02ta-9500000000-6a4e88db705e779f88132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 20V, Negative-QTOFsplash10-052f-9000000000-77161291067cec5ca0542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl glutaric acid 40V, Negative-QTOFsplash10-0006-9000000000-a834df46ff737ff668d12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
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 Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified2.3 (0.6-4.4) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified5.165 +/- 1.821 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified13.382 +/- 11.399 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022284
KNApSAcK IDNot Available
Chemspider ID66550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5821
PubChem Compound73917
PDB IDNot Available
ChEBI ID86396
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceYajima, Tatsuhiko; Suzuki, Takamasa. Oxidation reaction of liquid dimethyl glutarate exposed to low-temperature oxygen plasma. Journal of Photopolymer Science and Technology (2005), 18(2), 233-236.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hardeman D, Beyer C, Backer ET: Abrupt changes in the concentrations of five prostatic tumor-associated markers in serum after acute myocardial infarction. Clin Chem. 1992 Apr;38(4):605-7. [PubMed:1568341 ]