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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:02:19 UTC

Update Date

2023-02-21 17:29:20 UTC

HMDB ID

HMDB0059754

Secondary Accession Numbers

HMDB59754

Metabolite Identification

Common Name

3-Methylazelaic acid

Description

3-Methylazelaic acid, also known as 3-methylazelaate, 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. 3-Methylazelaic acid is a weakly acidic compound (based on its pKa).

Structure

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

HMDB0059754
     RDKit          3D
3-Methylazelaic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.1396    1.2438    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2459    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.6144    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.1201    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.4711    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.1197   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.2703   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    0.2324    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -0.4426    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.4371    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.8018   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.5010   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -1.1518    0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    0.5083   -0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.7079   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    1.5539    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.6164    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.7449    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.6959    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -0.0891   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.9801    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.6179    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0175    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -1.5729    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.2100   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.2480   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -1.3855   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.1329   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    2.2821   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.9049   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.4163   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.2521   -1.8404 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

HMDB0059754
     RDKit          3D
3-Methylazelaic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.1396    1.2438    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2459    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.6144    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.1201    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.4711    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.1197   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.2703   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    0.2324    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -0.4426    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.4371    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.8018   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.5010   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -1.1518    0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    0.5083   -0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.7079   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    1.5539    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.6164    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.7449    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.6959    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -0.0891   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.9801    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.6179    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0175    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -1.5729    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.2100   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.2480   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -1.3855   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.1329   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    2.2821   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.9049   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.4163   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.2521   -1.8404 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  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      17.242   3.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0059754
HETATM    1  C1  UNL     1      -2.140   1.244   0.761  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.056  -0.246   0.658  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.649  -0.614   0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.359  -0.120   1.246  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.770  -0.471   0.855  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.168   0.120  -0.463  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.586  -0.270  -0.803  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.496   0.232   0.245  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.667  -0.443   1.282  1.00  0.00           O  
HETATM   10  O2  UNL     1       5.144   1.437   0.066  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.973  -0.802  -0.419  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.380  -0.501  -0.207  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.048  -1.152   0.627  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.988   0.508  -0.926  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.565   1.708  -0.066  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.647   1.554   1.705  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.182   1.616   0.824  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.279  -0.745   1.619  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.627  -1.696   0.076  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.490  -0.089  -0.744  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.265   0.980   1.295  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.140  -0.618   2.211  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.421   0.017   1.640  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.914  -1.573   0.848  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.063   1.210  -0.387  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.474  -0.248  -1.251  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.701  -1.385  -0.815  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.902   0.133  -1.791  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.656   2.282  -0.172  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.754  -1.905  -0.456  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.577  -0.416  -1.400  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.372   0.252  -1.840  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   11   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   10
CONECT   10   29
CONECT   11   12   30   31
CONECT   12   13   13   14
CONECT   14   32
END

HMDB0059754
     RDKit          3D
3-Methylazelaic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.1396    1.2438    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2459    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.6144    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.1201    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.4711    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.1197   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.2703   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    0.2324    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -0.4426    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.4371    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.8018   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.5010   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -1.1518    0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    0.5083   -0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.7079   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    1.5539    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.6164    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.7449    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.6959    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -0.0891   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.9801    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.6179    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0175    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -1.5729    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.2100   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.2480   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -1.3855   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.1329   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    2.2821   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.9049   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.4163   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.2521   -1.8404 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methylazelaate	Generator
3-Methylnonanedioate	Generator

Chemical Formula

C₁₀H₁₈O₄

Average Molecular Weight

202.2475

Monoisotopic Molecular Weight

202.120509064

IUPAC Name

3-methylnonanedioic acid

Traditional Name

3-methylnonanedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)

InChI Key

PLOUQIGEQKCKHG-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)

Cellular substructure

Membrane (HMDB: HMDB0059754)

Source

Exogenous

Exogenous (HMDB: HMDB0059754)

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	1.07 g/L	ALOGPS
logP	1.74	ALOGPS
logP	2.11	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.23	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	8	ChemAxon
Refractivity	51.09 m³·mol⁻¹	ChemAxon
Polarizability	22.13 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]+	148.804	31661259
DarkChem	[M-H]-	144.388	31661259
DeepCCS	[M+H]+	144.209	30932474
DeepCCS	[M-H]-	140.24	30932474
DeepCCS	[M-2H]-	177.898	30932474
DeepCCS	[M+Na]+	153.563	30932474
AllCCS	[M+H]+	148.9	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	152.3	32859911
AllCCS	[M+Na]+	153.2	32859911
AllCCS	[M-H]-	149.0	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	151.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylazelaic acid	CC(CCCCCC(O)=O)CC(O)=O	2677.6	Standard polar	33892256
3-Methylazelaic acid	CC(CCCCCC(O)=O)CC(O)=O	1462.2	Standard non polar	33892256
3-Methylazelaic acid	CC(CCCCCC(O)=O)CC(O)=O	1692.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methylazelaic acid,1TMS,isomer #1	CC(CCCCCC(=O)O[Si](C)(C)C)CC(=O)O	1740.8	Semi standard non polar	33892256
3-Methylazelaic acid,1TMS,isomer #2	CC(CCCCCC(=O)O)CC(=O)O[Si](C)(C)C	1733.4	Semi standard non polar	33892256
3-Methylazelaic acid,2TMS,isomer #1	CC(CCCCCC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	1820.9	Semi standard non polar	33892256
3-Methylazelaic acid,1TBDMS,isomer #1	CC(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O	1984.2	Semi standard non polar	33892256
3-Methylazelaic acid,1TBDMS,isomer #2	CC(CCCCCC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	1975.6	Semi standard non polar	33892256
3-Methylazelaic acid,2TBDMS,isomer #1	CC(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	2278.6	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 - 3-Methylazelaic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-cd7623ad5f6ae0060519	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylazelaic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00g0-9671000000-c2321358951309af7c24	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylazelaic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylazelaic 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 - 3-Methylazelaic acid 10V, Positive-QTOF	splash10-000i-0910000000-5eb26ccd38de78e94416	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 20V, Positive-QTOF	splash10-052s-2900000000-fee72007d047dfb33e3b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 40V, Positive-QTOF	splash10-0532-9200000000-a6d296ac23874adad6ba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 10V, Negative-QTOF	splash10-0zgi-0960000000-364f6322d2dfad57dfa7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 20V, Negative-QTOF	splash10-0kar-0920000000-373667eaf3c9e3f0030a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 40V, Negative-QTOF	splash10-0a4i-9600000000-8ec35961c5bc583d8a78	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 10V, Positive-QTOF	splash10-0udr-4930000000-9c9e29da159e58f22030	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 20V, Positive-QTOF	splash10-0159-9200000000-034313d919a16e205814	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 40V, Positive-QTOF	splash10-0aor-9000000000-8d02bed59ad2efc2ec6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 10V, Negative-QTOF	splash10-0f89-0950000000-600758d9ed1c62d31d90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 20V, Negative-QTOF	splash10-0kai-0930000000-d88d245960249acdf2a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylazelaic acid 40V, Negative-QTOF	splash10-0aor-9600000000-8f93d7cd5d1b7179b1d0	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

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

Not Available

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

22450170

PDB ID

Not Available

ChEBI ID

89889

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 3-Methylazelaic acid (HMDB0059754)

MOL for HMDB0059754 (3-Methylazelaic acid)

3D MOL for HMDB0059754 (3-Methylazelaic acid)

3D SDF for HMDB0059754 (3-Methylazelaic acid)

3D-SDF for HMDB0059754 (3-Methylazelaic acid)

PDB for HMDB0059754 (3-Methylazelaic acid)

3D PDB for HMDB0059754 (3-Methylazelaic acid)

SMILES for HMDB0059754 (3-Methylazelaic acid)

INCHI for HMDB0059754 (3-Methylazelaic acid)

Structure for HMDB0059754 (3-Methylazelaic acid)

3D Structure for HMDB0059754 (3-Methylazelaic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra