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Showing metabocard for 2-Methyladipic acid (HMDB0029167)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-08 14:58:36 UTC
Update Date2023-02-21 17:18:38 UTC
HMDB IDHMDB0029167
Secondary Accession Numbers
  • HMDB29167
Metabolite Identification
Common Name2-Methyladipic acid
Description2-Methyladipic acid, also known as 2-methyladipate, 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. Based on a literature review a small amount of articles have been published on 2-Methyladipic acid.
Structure
Data?1676999918
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029167 (2-Methyladipic acid)


  Mrv0541 09081214462D          

 11 10  0  0  0  0            999 V2000
   -4.5670   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.0313    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  2 11  2  0  0  0  0
M  END
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3D MOL for HMDB0029167 (2-Methyladipic acid)

HMDB0029167
     RDKit          3D
2-Methyladipic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.3854   -0.7348   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.4363   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    0.0085   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.6537    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.0463   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.0354   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.2710   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    1.3778   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    1.4453    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    2.5918    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.2476    1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -0.6213    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.6701   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.8010   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    0.8475   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.8624   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.7514   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.5514    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    0.0577    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.6119    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.7898   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.9719    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    0.6205    2.4648 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
  2  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
  3 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 HMDB0029167 (2-Methyladipic acid)


  Mrv0541 09081214462D          

 11 10  0  0  0  0            999 V2000
   -4.5670   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.0313    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  2 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029167

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JZUMVFMLJGSMRF-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.1678

> <EXACT_MASS>
160.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.967468280552538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhexanedioic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.0336406409999999

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.788334262388835

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.022090893916933

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
37.3135

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylhexanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029167 (2-Methyladipic acid)

HMDB0029167
     RDKit          3D
2-Methyladipic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.3854   -0.7348   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.4363   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    0.0085   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.6537    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.0463   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.0354   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.2710   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    1.3778   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    1.4453    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    2.5918    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.2476    1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -0.6213    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.6701   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.8010   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    0.8475   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.8624   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.7514   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.5514    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    0.0577    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.6119    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.7898   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.9719    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    0.6205    2.4648 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
  2  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
  3 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 HMDB0029167 (2-Methyladipic acid)

HEADER    PROTEIN                                 08-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-12         0                                  
HETATM    1  O   UNK     0      -8.525  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.191   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.858  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.524   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.190  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.857   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.523  -0.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.811   0.385   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.523  -1.925   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.858  -1.925   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.191   1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0029167 (2-Methyladipic acid)

COMPND    HMDB0029167
HETATM    1  C1  UNL     1       2.385  -0.735  -0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.501   0.436  -0.525  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.085   0.009  -0.803  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.587  -0.654   0.338  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.981  -1.046  -0.024  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.881   0.035  -0.396  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.038  -0.271  -0.785  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.569   1.378  -0.355  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.622   1.445   0.518  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.038   2.592   0.214  1.00  0.00           O  
HETATM   11  O4  UNL     1       1.310   1.248   1.854  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.797  -0.621   0.890  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.813  -1.670  -0.242  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.273  -0.801  -0.810  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.892   0.847  -1.476  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.482   0.862  -1.162  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.158  -0.751  -1.636  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.004  -1.551   0.670  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.589   0.058   1.196  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.416  -1.612   0.844  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.982  -1.790  -0.868  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.123   1.972   0.248  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.778   0.621   2.465  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    9   15
CONECT    3    4   16   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 HMDB0029167 (2-Methyladipic acid)

CC(CCCC(O)=O)C(O)=O
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INCHI for HMDB0029167 (2-Methyladipic acid)

InChI=1S/C7H12O4/c1-5(7(10)11)3-2-4-6(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-MethyladipateGenerator
2-Methylhexanedioic acidHMDB
2-MethylhexanedioateHMDB
Chemical FormulaC7H12O4
Average Molecular Weight160.1678
Monoisotopic Molecular Weight160.073558872
IUPAC Name2-methylhexanedioic acid
Traditional Name2-methylhexanedioic acid
CAS Registry Number626-70-0
SMILES
CC(CCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H12O4/c1-5(7(10)11)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChI KeyJZUMVFMLJGSMRF-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
  • Methyl-branched 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
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 Solubility15.8 g/LALOGPS
logP0.61ALOGPS
logP1.03ChemAxon
logS-1ALOGPS
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
Polarizability15.97 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]+136.31531661259
DarkChem[M-H]-131.84831661259
DeepCCS[M+H]+130.69730932474
DeepCCS[M-H]-127.56130932474
DeepCCS[M-2H]-164.45130932474
DeepCCS[M+Na]+139.41630932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+133.332859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-138.832859911

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. Predicted by Afia on May 17, 2022.2.74 minutes32390414
Predicted by Siyang on May 30, 20229.9619 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.01 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid148.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1281.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid297.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid92.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid295.9 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 Acid338.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid692.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid294.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid938.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid264.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate466.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA240.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water303.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyladipic acidCC(CCCC(O)=O)C(O)=O2299.0Standard polar33892256
2-Methyladipic acidCC(CCCC(O)=O)C(O)=O1179.0Standard non polar33892256
2-Methyladipic acidCC(CCCC(O)=O)C(O)=O1418.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyladipic acid,1TMS,isomer #1CC(CCCC(=O)O[Si](C)(C)C)C(=O)O1462.7Semi standard non polar33892256
2-Methyladipic acid,1TMS,isomer #2CC(CCCC(=O)O)C(=O)O[Si](C)(C)C1459.7Semi standard non polar33892256
2-Methyladipic acid,2TMS,isomer #1CC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1527.7Semi standard non polar33892256
2-Methyladipic acid,1TBDMS,isomer #1CC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1706.0Semi standard non polar33892256
2-Methyladipic acid,1TBDMS,isomer #2CC(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1710.9Semi standard non polar33892256
2-Methyladipic acid,2TBDMS,isomer #1CC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1977.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyladipic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9400000000-1b3c8fa16230a1f321e82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyladipic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0079-9430000000-845348d4545292ccd0672017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyladipic 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-Methyladipic acid 10V, Positive-QTOFsplash10-0006-1900000000-63f40c47b65d0b2e83552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 20V, Positive-QTOFsplash10-014l-9700000000-738849dbe9a0c38e67b12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 40V, Positive-QTOFsplash10-066u-9000000000-68a607a297497dbd7cab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-5f7682a8eb7e37a8a4cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 20V, Negative-QTOFsplash10-066u-3900000000-7533623e5e36438281182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 40V, Negative-QTOFsplash10-0abc-9100000000-a33859f495ed120f5f1f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 10V, Positive-QTOFsplash10-014j-6900000000-db9ef9d5c012cac66f5e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 20V, Positive-QTOFsplash10-014l-9100000000-133f6d7c77f7493ded7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 40V, Positive-QTOFsplash10-052f-9000000000-9387521ea2e66217f0b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 10V, Negative-QTOFsplash10-0005-9600000000-a6f58b1dc7692eb8049c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 20V, Negative-QTOFsplash10-0002-9700000000-7d9cefce05e86c3e3f9e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyladipic acid 40V, Negative-QTOFsplash10-0005-9000000000-9c3775291d61ef686f332021-09-24Wishart LabView Spectrum

NMR Spectra

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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Ulcerative colitis
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID455411
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522067
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.