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Showing metabocard for 2-Ethylglutaric acid (HMDB0059738)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:01:17 UTC
Update Date2023-02-21 17:29:18 UTC
HMDB IDHMDB0059738
Secondary Accession Numbers
  • HMDB59738
Metabolite Identification
Common Name2-Ethylglutaric acid
Description2-Ethylglutaric acid, also known as 2-ethylglutarate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2-Ethylglutaric acid is a weakly acidic compound (based on its pKa).
Structure
Data?1677000558
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059738 (2-Ethylglutaric acid)


  Mrv0541 02261312012D          

 11 10  0  0  0  0            999 V2000
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
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3D MOL for HMDB0059738 (2-Ethylglutaric acid)

HMDB0059738
     RDKit          3D
2-Ethylglutaric acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.5475    1.5723    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    1.3765    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.1916   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.0624   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.0510   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -1.0548   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -1.8899   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -0.1218    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.9954    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -1.5655   -0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -1.5525    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.5020    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    1.6107   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    0.7467    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    1.1163    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    2.2465    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.4888   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    1.0195   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -0.0378    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -2.0217   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -0.9487   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.8319   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -2.5262    1.4291 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  1  0
  6  7  2  0
  6  8  1  0
  3  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
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  8 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0059738 (2-Ethylglutaric acid)


  Mrv0541 02261312012D          

 11 10  0  0  0  0            999 V2000
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059738

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-2-5(7(10)11)3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
QHNBKRVBKPWUKG-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.1678

> <EXACT_MASS>
160.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.933130201198347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylpentanedioic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.0336406409999999

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.786721037318955

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.019881389811359

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
37.313500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylpentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059738 (2-Ethylglutaric acid)

HMDB0059738
     RDKit          3D
2-Ethylglutaric acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.5475    1.5723    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    1.3765    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.1916   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.0624   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.0510   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -1.0548   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -1.8899   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -0.1218    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.9954    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -1.5655   -0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -1.5525    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.5020    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    1.6107   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    0.7467    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    1.1163    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    2.2465    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.4888   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    1.0195   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -0.0378    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -2.0217   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -0.9487   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.8319   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -2.5262    1.4291 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  1  0
  6  7  2  0
  6  8  1  0
  3  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
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0059738 (2-Ethylglutaric acid)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0059738 (2-Ethylglutaric acid)

COMPND    HMDB0059738
HETATM    1  C1  UNL     1      -2.547   1.572   0.420  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.040   1.377   0.511  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.620   0.192  -0.371  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.868   0.062  -0.230  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.460  -1.051  -1.025  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.930  -1.055  -0.787  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.705  -1.890  -1.329  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.543  -0.122   0.062  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.367  -0.995   0.024  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.102  -1.565  -0.820  1.00  0.00           O  
HETATM   11  O4  UNL     1      -1.320  -1.553   1.302  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.787   2.502   0.966  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.792   1.611  -0.652  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.053   0.747   0.958  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.728   1.116   1.539  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.493   2.247   0.149  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.893   0.489  -1.400  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.314   1.019  -0.602  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.165  -0.038   0.832  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.081  -2.022  -0.625  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.247  -0.949  -2.106  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.611   0.832  -0.270  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.181  -2.526   1.429  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    9   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7    8
CONECT    8   22
CONECT    9   10   10   11
CONECT   11   23
END
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SMILES for HMDB0059738 (2-Ethylglutaric acid)

CCC(CCC(O)=O)C(O)=O
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INCHI for HMDB0059738 (2-Ethylglutaric acid)

InChI=1S/C7H12O4/c1-2-5(7(10)11)3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-EthylglutarateGenerator
2-EthylpentanedioateGenerator
Chemical FormulaC7H12O4
Average Molecular Weight160.1678
Monoisotopic Molecular Weight160.073558872
IUPAC Name2-ethylpentanedioic acid
Traditional Name2-ethylpentanedioic acid
CAS Registry NumberNot Available
SMILES
CCC(CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H12O4/c1-2-5(7(10)11)3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChI KeyQHNBKRVBKPWUKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility20.3 g/LALOGPS
logP0.56ALOGPS
logP1.03ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.31 m³·mol⁻¹ChemAxon
Polarizability15.93 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]+137.24931661259
DarkChem[M-H]-134.63931661259
DeepCCS[M+H]+132.96530932474
DeepCCS[M-H]-129.72130932474
DeepCCS[M-2H]-166.72530932474
DeepCCS[M+Na]+141.75530932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-137.732859911

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, 2022.2.9 minutes32390414
Predicted by Siyang on May 30, 20229.9426 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1256.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid298.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid180.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid89.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid317.7 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 Acid342.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)95.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid712.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid295.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid977.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate471.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA238.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water284.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethylglutaric acidCCC(CCC(O)=O)C(O)=O2304.0Standard polar33892256
2-Ethylglutaric acidCCC(CCC(O)=O)C(O)=O1176.7Standard non polar33892256
2-Ethylglutaric acidCCC(CCC(O)=O)C(O)=O1411.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethylglutaric acid,1TMS,isomer #1CCC(CCC(=O)O[Si](C)(C)C)C(=O)O1442.8Semi standard non polar33892256
2-Ethylglutaric acid,1TMS,isomer #2CCC(CCC(=O)O)C(=O)O[Si](C)(C)C1439.6Semi standard non polar33892256
2-Ethylglutaric acid,2TMS,isomer #1CCC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1483.4Semi standard non polar33892256
2-Ethylglutaric acid,1TBDMS,isomer #1CCC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1684.9Semi standard non polar33892256
2-Ethylglutaric acid,1TBDMS,isomer #2CCC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1680.0Semi standard non polar33892256
2-Ethylglutaric acid,2TBDMS,isomer #1CCC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1940.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylglutaric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0173-9500000000-2bfb2eedf7ffff87a6f32017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylglutaric acid GC-MS (2 TMS) - 70eV, Positivesplash10-0079-9430000000-1b0de67cb0bd795cc6c32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylglutaric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 10V, Positive-QTOFsplash10-0006-1900000000-31ea4a2091ad1e07d6492017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 20V, Positive-QTOFsplash10-014m-8900000000-28660b268a5dc31761be2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 40V, Positive-QTOFsplash10-0aor-9000000000-762c3a7f0a092aab5bd32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 10V, Negative-QTOFsplash10-0a4i-1900000000-1de1bfa7792d193119102017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 20V, Negative-QTOFsplash10-066r-5900000000-0c29c16255592ac1d31f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 40V, Negative-QTOFsplash10-0aou-9100000000-e2f3f57312c609c705392017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 10V, Negative-QTOFsplash10-00ke-6900000000-3c340f1f8c3033069ae72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 20V, Negative-QTOFsplash10-00kb-9600000000-facd760f1dd8cf8bb2652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 40V, Negative-QTOFsplash10-0005-9000000000-885b7fbb8a3731160f502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 10V, Positive-QTOFsplash10-014i-8900000000-8f9a64cba5986467944e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 20V, Positive-QTOFsplash10-014i-9200000000-4c365d5994cd8e54f6122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylglutaric acid 40V, Positive-QTOFsplash10-052f-9000000000-46cdcd1608f1873f217f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound291968
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.