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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:48 UTC

Update Date

2022-09-22 18:34:16 UTC

HMDB ID

HMDB0002327

Secondary Accession Numbers

HMDB02327

Metabolite Identification

Common Name

1,11-Undecanedicarboxylic acid

Description

1,11-Undecanedicarboxylic acid, also known as 1,13-tridecanedioic acid or brassilic acid, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 1,11-Undecanedicarboxylic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0002327
     RDKit          3D
1,11-Undecanedicarboxylic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.6608   -1.4397   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -0.2067   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.6416   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    0.3988   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -0.6414   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    0.0493    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.9201    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -0.1800    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.8184   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    1.5154    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    0.5198    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.2047   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -1.2039   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -0.7764   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.2989    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.5533    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.4734    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    1.6232   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.2194   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    0.8654    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -1.2238   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.3071    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    0.7323   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.6734    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -1.7123    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.4607   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.3211    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -0.9443    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    1.6177   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.3931   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    2.0414    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    2.2756   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -0.0614    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.2168    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.7836   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.5159   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -2.0726   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -1.7416   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381   -1.6669   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    0.0095   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    1.4780    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
M  END


  Mrv1652305261923512D          

 17 16  0  0  0  0            999 V2000
   29.2908  -10.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2880  -10.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5764  -11.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0025  -11.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2894  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5749  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0039  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8605  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7184  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1459  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4329  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4315  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1474  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8618  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7170  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5764  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0025  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002327

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
DXNCZXXFRKPEPY-UHFFFAOYSA-N

> <FORMULA>
C13H24O4

> <MOLECULAR_WEIGHT>
244.3273

> <EXACT_MASS>
244.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95611030507044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecanedioic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.6026350176666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
64.946

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brassylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002327
     RDKit          3D
1,11-Undecanedicarboxylic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.6608   -1.4397   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -0.2067   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.6416   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    0.3988   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -0.6414   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    0.0493    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.9201    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -0.1800    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.8184   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    1.5154    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    0.5198    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.2047   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -1.2039   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -0.7764   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.2989    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.5533    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.4734    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    1.6232   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.2194   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    0.8654    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -1.2238   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.3071    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    0.7323   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.6734    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -1.7123    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.4607   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.3211    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -0.9443    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    1.6177   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.3931   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    2.0414    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    2.2756   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -0.0614    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.2168    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.7836   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.5159   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -2.0726   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -1.7416   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381   -1.6669   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    0.0095   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    1.4780    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      54.676 -20.036   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.004 -20.036   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      53.343 -22.346   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      37.338 -22.346   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      45.340 -20.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.006 -20.036   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.674 -20.036   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.673 -20.806   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.008 -20.806   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.339 -20.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.341 -20.036   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.005 -20.806   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.675 -20.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.009 -20.036   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.672 -20.036   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.343 -20.806   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.338 -20.806   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   15                                                       
CONECT   13   11   14                                                       
CONECT   14   13   16                                                       
CONECT   15   12   17                                                       
CONECT   16    1    3   14                                                  
CONECT   17    2    4   15                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0002327
HETATM    1  O1  UNL     1       6.661  -1.440  -0.628  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.501  -0.207  -0.456  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.592   0.642  -0.562  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.181   0.399  -0.138  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.094  -0.641  -0.049  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.782   0.049   0.272  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.654  -0.920   0.384  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.373  -0.180   0.710  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.025   0.818  -0.321  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.290   1.515   0.090  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.460   0.520   0.277  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.704  -0.205  -0.987  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.793  -1.204  -0.937  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.163  -0.776  -0.597  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.462  -0.299   0.741  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.714  -0.553   1.713  1.00  0.00           O  
HETATM   17  O4  UNL     1      -6.598   0.473   1.030  1.00  0.00           O  
HETATM   18  H1  UNL     1       7.552   1.623  -0.303  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.901   1.219  -0.807  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.319   0.865   0.881  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.049  -1.224  -0.991  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.357  -1.307   0.796  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.571   0.732  -0.584  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.931   0.673   1.163  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.816  -1.712   1.139  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.528  -1.461  -0.588  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.434   0.321   1.688  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.459  -0.944   0.774  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.773   1.618  -0.380  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.112   0.393  -1.342  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.199   2.041   1.056  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.617   2.276  -0.649  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.193  -0.061   1.150  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.329   1.217   0.429  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.753  -0.784  -1.250  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.831   0.516  -1.854  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.538  -2.073  -0.256  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.880  -1.742  -1.947  1.00  0.00           H  
HETATM   39  H22 UNL     1      -5.838  -1.667  -0.856  1.00  0.00           H  
HETATM   40  H23 UNL     1      -5.526   0.010  -1.319  1.00  0.00           H  
HETATM   41  H24 UNL     1      -6.587   1.478   1.056  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   16   17
CONECT   17   41
END

HMDB0002327
     RDKit          3D
1,11-Undecanedicarboxylic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.6608   -1.4397   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -0.2067   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.6416   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    0.3988   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -0.6414   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    0.0493    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.9201    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -0.1800    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.8184   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    1.5154    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    0.5198    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.2047   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -1.2039   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -0.7764   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.2989    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.5533    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.4734    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    1.6232   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.2194   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    0.8654    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -1.2238   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.3071    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    0.7323   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.6734    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -1.7123    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.4607   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.3211    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -0.9443    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    1.6177   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.3931   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    2.0414    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    2.2756   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -0.0614    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.2168    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.7836   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.5159   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -2.0726   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -1.7416   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381   -1.6669   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    0.0095   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    1.4780    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,13-Tridecanedioic acid	ChEBI
Brassilic acid	ChEBI
Brassylic acid	ChEBI
Undecane-1,11-dicarboxylic acid	ChEBI
1,13-Tridecanedioate	Generator
Brassilate	Generator
Brassylate	Generator
Undecane-1,11-dicarboxylate	Generator
1,11-Undecanedicarboxylate	Generator
Tridecanedioate	HMDB
Tridecanedioic acid	HMDB, MeSH
Tridecanedioic acid, monosodium salt	MeSH, HMDB
Tridecanedioic acid, disodium salt	MeSH, HMDB
1,11-Undecanedicarboxylic acid	ChEBI

Chemical Formula

C₁₃H₂₄O₄

Average Molecular Weight

244.3273

Monoisotopic Molecular Weight

244.167459256

IUPAC Name

tridecanedioic acid

Traditional Name

brassylic acid

CAS Registry Number

505-52-2

SMILES

OC(=O)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)

InChI Key

DXNCZXXFRKPEPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain 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

alpha,omega-dicarboxylic acid (CHEBI:73718 )
Dicarboxylic acids (LMFA01170014 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0002327)

Excreta

Biofluid or Excreta

Feces (PMID: 27015276)
Urine (HMDB: HMDB0002327)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002327)

Source

Endogenous

Endogenous (HMDB: HMDB0002327)

Animal

Animal (HMDB: HMDB0002327)

Exogenous

Food

Food (HMDB: HMDB0002327)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002327)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002327)

Lipid metabolism pathway (HMDB: HMDB0002327)

Biochemical process

Lipid transport (HMDB: HMDB0002327)

Role

Biological role

Energy source (HMDB: HMDB0002327)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	111 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.5 mg/mL at 21 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.65	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	12	ChemAxon
Refractivity	64.95 m³·mol⁻¹	ChemAxon
Polarizability	28.96 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]+	161.011	31661259
DarkChem	[M-H]-	157.168	31661259
DeepCCS	[M+H]+	157.225	30932474
DeepCCS	[M-H]-	153.205	30932474
DeepCCS	[M-2H]-	190.844	30932474
DeepCCS	[M+Na]+	166.508	30932474
AllCCS	[M+H]+	159.2	32859911
AllCCS	[M+H-H2O]+	155.9	32859911
AllCCS	[M+NH4]+	162.3	32859911
AllCCS	[M+Na]+	163.1	32859911
AllCCS	[M-H]-	162.2	32859911
AllCCS	[M+Na-2H]-	163.0	32859911
AllCCS	[M+HCOO]-	164.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.21 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7777 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.83 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	38.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2293.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	309.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	525.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	557.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1259.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	440.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1313.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	473.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	306.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	177.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,11-Undecanedicarboxylic acid	OC(=O)CCCCCCCCCCCC(O)=O	3074.3	Standard polar	33892256
1,11-Undecanedicarboxylic acid	OC(=O)CCCCCCCCCCCC(O)=O	1874.4	Standard non polar	33892256
1,11-Undecanedicarboxylic acid	OC(=O)CCCCCCCCCCCC(O)=O	2056.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,11-Undecanedicarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCCCCCC(=O)O	2116.1	Semi standard non polar	33892256
1,11-Undecanedicarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCCCCCC(=O)O[Si](C)(C)C	2207.9	Semi standard non polar	33892256
1,11-Undecanedicarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCCC(=O)O	2372.8	Semi standard non polar	33892256
1,11-Undecanedicarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2721.0	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 - 1,11-Undecanedicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2900000000-ba32d0b598649fa5eb94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,11-Undecanedicarboxylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-9781000000-c446656e5a369142c273	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,11-Undecanedicarboxylic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-0006-0090000000-38331eb24eac374bd304	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-0089-4980000000-e0f9e32666a9f5b5a8fa	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-0pb9-9030000000-92bad89a65219dbca8d7	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 60V, Negative-QTOF	splash10-003r-0950000000-648f456d7f9ab1c4b2d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 45V, Negative-QTOF	splash10-003r-0890000000-bdc310014be796744f20	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 15V, Negative-QTOF	splash10-0006-0090000000-17149e612e4f8c3b7d1d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 30V, Negative-QTOF	splash10-004l-0290000000-27e59d2b5c9e8c3a3c58	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 75V, Negative-QTOF	splash10-003r-1930000000-3d4c069850987eb705a6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 60V, Positive-QTOF	splash10-003r-0950000000-ad8593ff000859ee8d39	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 10V, Positive-QTOF	splash10-004j-0190000000-0865b1cbfaacde80a7f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 20V, Positive-QTOF	splash10-002b-1950000000-c4a145d160c79293a214	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 40V, Positive-QTOF	splash10-0gyd-8900000000-36587d28463ba68e2815	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 10V, Negative-QTOF	splash10-0006-0190000000-842c43a7d04e763b93e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 20V, Negative-QTOF	splash10-002f-0390000000-decb9669e3c353a66b63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 40V, Negative-QTOF	splash10-0a4l-9310000000-1a556ecc322f9074dc77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 10V, Positive-QTOF	splash10-004j-1690000000-bdbdb9d50f80993cb10a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 20V, Positive-QTOF	splash10-05s1-9420000000-8a8fd8287d51c96e45d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 40V, Positive-QTOF	splash10-0aor-9100000000-cf4f89db69167645b2c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 10V, Negative-QTOF	splash10-0006-0090000000-9627393074d8fc5d6478	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 20V, Negative-QTOF	splash10-004i-1190000000-b5589ce36ff34845ec1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,11-Undecanedicarboxylic acid 40V, Negative-QTOF	splash10-0a6u-9820000000-45f94722fd7aa44d77cc	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	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
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022963

KNApSAcK ID

Not Available

Chemspider ID

10026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6622

PubChem Compound

10458

PDB ID

Not Available

ChEBI ID

73718

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)

Download (PDF)

General References

Rocchiccioli F, Cartier PH, Aubourg P, Bougneres PF: Mass spectrometric identification of 2-hydroxy-sebacic acid in the urines of patients with neonatal adrenoleukodystrophy and Zellweger syndrome. Biomed Environ Mass Spectrom. 1986 Jun;13(6):315-8. [PubMed:2943344 ]

Showing metabocard for 1,11-Undecanedicarboxylic acid (HMDB0002327)

MOL for HMDB0002327 (1,11-Undecanedicarboxylic acid)

3D MOL for HMDB0002327 (1,11-Undecanedicarboxylic acid)

3D SDF for HMDB0002327 (1,11-Undecanedicarboxylic acid)

3D-SDF for HMDB0002327 (1,11-Undecanedicarboxylic acid)

PDB for HMDB0002327 (1,11-Undecanedicarboxylic acid)

3D PDB for HMDB0002327 (1,11-Undecanedicarboxylic acid)

SMILES for HMDB0002327 (1,11-Undecanedicarboxylic acid)

INCHI for HMDB0002327 (1,11-Undecanedicarboxylic acid)

Structure for HMDB0002327 (1,11-Undecanedicarboxylic acid)

3D Structure for HMDB0002327 (1,11-Undecanedicarboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra