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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:02:40 UTC

Update Date

2022-09-22 18:34:27 UTC

HMDB ID

HMDB0059760

Secondary Accession Numbers

HMDB59760

Metabolite Identification

Common Name

2,4-Dimethylpimelic acid

Description

2,4-Dimethylpimelic acid 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. 2,4-Dimethylpimelic acid is a weakly acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0059760
     RDKit          3D
2,4-Dimethylpimelic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.0413   -1.5932    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -1.1665   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.1617   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.7213    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.3299   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.0623    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.5852   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -0.7070   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.4494   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.7781   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.2440    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.8935    1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.3192    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.3843    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.1383    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.7823    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -2.0765   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.7345    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    0.2050   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -1.6339   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.9857    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    2.4273    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.5872   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.5752   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.5858   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.8553   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    2.0783    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.5648   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    1.1872    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HMDB0059760
     RDKit          3D
2,4-Dimethylpimelic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.0413   -1.5932    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -1.1665   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.1617   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.7213    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.3299   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.0623    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.5852   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -0.7070   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.4494   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.7781   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.2440    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.8935    1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.3192    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.3843    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.1383    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.7823    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -2.0765   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.7345    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    0.2050   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -1.6339   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.9857    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    2.4273    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.5872   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.5752   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.5858   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.8553   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    2.0783    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.5648   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    1.1872    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

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      10.931   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0059760
HETATM    1  C1  UNL     1      -0.041  -1.593   1.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.064  -1.167  -0.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.192  -0.162  -0.273  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.536  -0.721   0.139  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.597   0.330  -0.014  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.773   0.062   0.275  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.253   1.585  -0.476  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.097  -0.707  -0.912  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.907   0.449  -0.524  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.226   1.778  -0.440  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.886   0.244   0.574  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.015  -0.893   1.060  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.621   1.319   1.020  1.00  0.00           O  
HETATM   14  H1  UNL     1      -0.796  -2.384   1.443  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.924  -2.138   1.486  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.077  -0.782   1.991  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.509  -2.077  -0.712  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.991   0.735   0.382  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.311   0.205  -1.313  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.759  -1.634  -0.443  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.508  -0.986   1.202  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.447   2.427   0.047  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.815  -1.587  -0.980  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.826  -0.575  -2.009  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.632   0.586  -1.413  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.424   1.855  -1.166  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.934   2.078   0.581  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.984   2.565  -0.741  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.585   1.187   1.345  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    8   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6    7
CONECT    7   22
CONECT    8    9   23   24
CONECT    9   10   11   25
CONECT   10   26   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0059760
     RDKit          3D
2,4-Dimethylpimelic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.0413   -1.5932    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -1.1665   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.1617   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.7213    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.3299   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.0623    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.5852   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -0.7070   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.4494   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.7781   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.2440    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.8935    1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.3192    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.3843    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.1383    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.7823    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -2.0765   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.7345    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    0.2050   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -1.6339   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.9857    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    2.4273    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.5872   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.5752   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.5858   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.8553   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    2.0783    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.5648   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    1.1872    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4-Dimethylpimelate	Generator
2,4-Dimethylheptanedioate	Generator

Chemical Formula

C₉H₁₆O₄

Average Molecular Weight

188.2209

Monoisotopic Molecular Weight

188.104859

IUPAC Name

2,4-dimethylheptanedioic acid

Traditional Name

2,4-dimethylheptanedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)CC(C)C(O)=O

InChI Identifier

InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)

InChI Key

TVWOTZQAXZHSLO-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059760)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.81 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.77	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	46.46 m³·mol⁻¹	ChemAxon
Polarizability	19.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.627	31661259
DarkChem	[M-H]-	140.725	31661259
DeepCCS	[M+H]+	140.368	30932474
DeepCCS	[M-H]-	136.54	30932474
DeepCCS	[M-2H]-	173.665	30932474
DeepCCS	[M+Na]+	149.275	30932474
AllCCS	[M+H]+	144.5	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.0	32859911
AllCCS	[M-H]-	143.6	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	146.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dimethylpimelic acid	CC(CCC(O)=O)CC(C)C(O)=O	2558.7	Standard polar	33892256
2,4-Dimethylpimelic acid	CC(CCC(O)=O)CC(C)C(O)=O	1328.5	Standard non polar	33892256
2,4-Dimethylpimelic acid	CC(CCC(O)=O)CC(C)C(O)=O	1557.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dimethylpimelic acid,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)CC(C)C(=O)O	1583.9	Semi standard non polar	33892256
2,4-Dimethylpimelic acid,1TMS,isomer #2	CC(CCC(=O)O)CC(C)C(=O)O[Si](C)(C)C	1577.5	Semi standard non polar	33892256
2,4-Dimethylpimelic acid,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)CC(C)C(=O)O[Si](C)(C)C	1624.1	Semi standard non polar	33892256
2,4-Dimethylpimelic acid,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)CC(C)C(=O)O	1828.4	Semi standard non polar	33892256
2,4-Dimethylpimelic acid,1TBDMS,isomer #2	CC(CCC(=O)O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C	1829.9	Semi standard non polar	33892256
2,4-Dimethylpimelic acid,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)CC(C)C(=O)O[Si](C)(C)C(C)(C)C	2069.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethylpimelic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-4d130c92f423ba24bbed	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethylpimelic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00y3-9341000000-f77c5e1d307443a60574	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethylpimelic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 10V, Positive-QTOF	splash10-00di-0900000000-90299a72a9d42cce0fef	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 20V, Positive-QTOF	splash10-00fu-4900000000-7c6ad26e5b67014bc93a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 40V, Positive-QTOF	splash10-05o1-9100000000-47fa3e2d0ab692da4034	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 10V, Negative-QTOF	splash10-000i-0900000000-29a76116d1afc488c4cd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 20V, Negative-QTOF	splash10-00mx-2900000000-eeba53fe21ae52db4885	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 40V, Negative-QTOF	splash10-0a4l-9300000000-30317719021f23ba9d48	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 10V, Negative-QTOF	splash10-000f-0900000000-0d09fd5caa0814d50076	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 20V, Negative-QTOF	splash10-0006-3900000000-d20e9ee578ac779428c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 40V, Negative-QTOF	splash10-052b-9100000000-a82e67e6947d549a6270	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 10V, Positive-QTOF	splash10-003r-9800000000-e05f90213df7622e29c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 20V, Positive-QTOF	splash10-0159-9100000000-d0cd9c1883d598c7f81b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 40V, Positive-QTOF	splash10-0aou-9000000000-31ceb094a34016242c09	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	2338430	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543862

PDB ID

Not Available

ChEBI ID

89874

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2,4-Dimethylpimelic acid (HMDB0059760)

MOL for HMDB0059760 (2,4-Dimethylpimelic acid)

3D MOL for HMDB0059760 (2,4-Dimethylpimelic acid)

3D SDF for HMDB0059760 (2,4-Dimethylpimelic acid)

3D-SDF for HMDB0059760 (2,4-Dimethylpimelic acid)

PDB for HMDB0059760 (2,4-Dimethylpimelic acid)

3D PDB for HMDB0059760 (2,4-Dimethylpimelic acid)

SMILES for HMDB0059760 (2,4-Dimethylpimelic acid)

INCHI for HMDB0059760 (2,4-Dimethylpimelic acid)

Structure for HMDB0059760 (2,4-Dimethylpimelic acid)

3D Structure for HMDB0059760 (2,4-Dimethylpimelic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra