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Showing metabocard for 3,3-Dimethylglutaric acid (HMDB0002441)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:53 UTC
Update Date2023-02-21 17:16:24 UTC
HMDB IDHMDB0002441
Secondary Accession Numbers
  • HMDB02441
Metabolite Identification
Common Name3,3-Dimethylglutaric acid
Description3,3-Dimethylglutaric acid belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a significant number of articles have been published on 3,3-Dimethylglutaric acid.
Structure
Data?1676999784
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002441 (3,3-Dimethylglutaric acid)


  Mrv0541 02231219322D          

 11 10  0  0  0  0            999 V2000
   18.1778   -3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9172   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3432   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0299   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938   -4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6199   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905   -3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7692   -3.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9772   -4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
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3D MOL for HMDB0002441 (3,3-Dimethylglutaric acid)

HMDB0002441
     RDKit          3D
3,3-Dimethylglutaric acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    0.2045   -0.2449    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.3536    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.8298   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.1210   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.1902   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    2.0248    0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    1.5353   -0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.5421   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.2646   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -0.7265   -1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    1.0408    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.6554    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.8098    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    0.7844    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.1113   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -2.4118    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -2.0343   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.9550   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.2100   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.1699    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.5900   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.4590   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.8623    0.7204 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
  5  6  2  0
  5  7  1  0
  2  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
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0002441 (3,3-Dimethylglutaric acid)


  Mrv0541 02231219322D          

 11 10  0  0  0  0            999 V2000
   18.1778   -3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9172   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3432   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0299   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938   -4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6199   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905   -3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7692   -3.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9772   -4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002441

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
DUHQIGLHYXLKAE-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.1678

> <EXACT_MASS>
160.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.486534488117238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylpentanedioic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.6331519139999997

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.802910753385934

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.037413470474595

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
37.1617

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β,β-dimethylglutaric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002441 (3,3-Dimethylglutaric acid)

HMDB0002441
     RDKit          3D
3,3-Dimethylglutaric acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    0.2045   -0.2449    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.3536    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.8298   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.1210   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.1902   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    2.0248    0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    1.5353   -0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.5421   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.2646   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -0.7265   -1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    1.0408    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.6554    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.8098    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    0.7844    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.1113   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -2.4118    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -2.0343   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.9550   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.2100   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.1699    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.5900   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.4590   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.8623    0.7204 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
  5  6  2  0
  5  7  1  0
  2  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
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0002441 (3,3-Dimethylglutaric acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      33.932  -6.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.312  -5.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.594  -6.459   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.974  -5.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.256  -6.629   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      32.650  -5.435   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      33.962  -7.825   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      36.624  -7.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.876  -7.312   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      40.636  -5.946   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      39.157  -8.166   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8    9                                             
CONECT    4    3    5                                                       
CONECT    5    4   10   11                                                  
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0002441 (3,3-Dimethylglutaric acid)

COMPND    HMDB0002441
HETATM    1  C1  UNL     1       0.205  -0.245   1.479  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.008  -0.354   0.003  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.292  -1.830  -0.342  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.440  -0.121  -0.403  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.981   1.190  -0.040  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.292   2.025   0.580  1.00  0.00           O  
HETATM    7  O2  UNL     1      -3.274   1.535  -0.379  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.907   0.542  -0.777  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.328   0.265  -0.568  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.854  -0.726  -1.128  1.00  0.00           O  
HETATM   11  O4  UNL     1       3.154   1.041   0.226  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.234  -0.655   1.687  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.568  -0.810   2.031  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.217   0.784   1.863  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.306  -2.111  -0.062  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.416  -2.412   0.282  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.026  -2.034  -1.398  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.097  -0.955  -0.020  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.553  -0.210  -1.522  1.00  0.00           H  
HETATM   20  H9  UNL     1      -4.098   1.170   0.089  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.713   1.590  -0.470  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.610   0.459  -1.852  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.881   1.862   0.720  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    8
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6    6    7
CONECT    7   20
CONECT    8    9   21   22
CONECT    9   10   10   11
CONECT   11   23
END
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SMILES for HMDB0002441 (3,3-Dimethylglutaric acid)

CC(C)(CC(O)=O)CC(O)=O
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INCHI for HMDB0002441 (3,3-Dimethylglutaric acid)

InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,3-DimethylglutarateGenerator
3,3-DimethylpentanedioateHMDB
3,3-Dimethylpentanedioic acidHMDB
b,b-DimethylglutarateHMDB
b,b-Dimethylglutaric acidHMDB
3,3-Dimethyl-glutarateGenerator, HMDB
Chemical FormulaC7H12O4
Average Molecular Weight160.1678
Monoisotopic Molecular Weight160.073558872
IUPAC Name3,3-dimethylpentanedioic acid
Traditional Nameβ,β-dimethylglutaric acid
CAS Registry Number4839-46-7
SMILES
CC(C)(CC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChI KeyDUHQIGLHYXLKAE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Dicarboxylic acid or derivatives
  • 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
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point103.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility21 g/LALOGPS
logP0.63ALOGPS
logP0.63ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.16 m³·mol⁻¹ChemAxon
Polarizability15.49 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]+135.00631661259
DarkChem[M-H]-130.15231661259
DeepCCS[M+H]+131.5730932474
DeepCCS[M-H]-127.73830932474
DeepCCS[M-2H]-164.79530932474
DeepCCS[M+Na]+140.16630932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.532859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.032859911
AllCCS[M-H]-133.532859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-137.832859911

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. 2.68 minutes32390414
Predicted by Siyang on May 30, 20229.9434 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.49 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 Acid1297.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid293.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid72.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid318.1 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 Acid358.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)75.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid687.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid290.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1044.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid233.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate468.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA234.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water169.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,3-Dimethylglutaric acidCC(C)(CC(O)=O)CC(O)=O2208.0Standard polar33892256
3,3-Dimethylglutaric acidCC(C)(CC(O)=O)CC(O)=O1134.5Standard non polar33892256
3,3-Dimethylglutaric acidCC(C)(CC(O)=O)CC(O)=O1355.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,3-Dimethylglutaric acid,1TMS,isomer #1CC(C)(CC(=O)O)CC(=O)O[Si](C)(C)C1403.1Semi standard non polar33892256
3,3-Dimethylglutaric acid,2TMS,isomer #1CC(C)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C1448.5Semi standard non polar33892256
3,3-Dimethylglutaric acid,1TBDMS,isomer #1CC(C)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C1641.1Semi standard non polar33892256
3,3-Dimethylglutaric acid,2TBDMS,isomer #1CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C1897.6Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023005
KNApSAcK IDNot Available
Chemspider ID19739
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6683
PubChem Compound20984
PDB IDNot Available
ChEBI ID68502
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceLehky, Pavel; Franzen, Volker. 3,3-Dimethylglutaric acid. Eur. Pat. Appl. (1982), 9 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Gates SC, Sweeley CC, Krivit W, DeWitt D, Blaisdell BE: Automated metabolic profiling of organic acids in human urine. II. Analysis of urine samples from "healthy" adults, sick children, and children with neuroblastoma. Clin Chem. 1978 Oct;24(10):1680-9. [PubMed:699273 ]