MiMeDB: Showing metabocard for Traumatic acid (MMDBc0000558)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:40:30 UTC

Update Date

2022-08-31 06:08:28 UTC

Metabolite ID

MMDBc0000558

Metabolite Identification

Common Name

Traumatic acid

Description

Traumatic acid, also known as 2E-dodecenedioate or traumatate, 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 significant number of articles have been published on Traumatic acid.

Structure

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

HMDB0000933
     RDKit          3D
Traumatic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -6.7305    0.2045   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -0.0001   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -0.4033    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    0.1933   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.0077    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.1898    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    0.6214   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.8126   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.4078    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.1586    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.2905   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.5409   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -0.7057    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -0.4580    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.6875    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -1.5315    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877    0.1069    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    0.5059   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.3236    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.8940    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -0.8137    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.0643   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.6328   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.2636   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.5654    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -1.1631   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -0.8666    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.5806    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.1047    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.2242   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.4885   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    0.8361   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.3808    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.0925    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -1.4533   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -2.4881    0.6448 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  2  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  2  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END


  Mrv1652305271900312D          

 16 15  0  0  0  0            999 V2000
   23.7979   -7.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0834   -8.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5104   -7.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2248   -6.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113   -7.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2258   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7969   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9402   -7.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0826   -7.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6546   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3680   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3691   -7.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6537   -7.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0834   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9392   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2248   -7.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  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 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000558

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CCCCCCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

> <INCHI_KEY>
MAZWDMBCPDUFDJ-VQHVLOKHSA-N

> <FORMULA>
C12H20O4

> <MOLECULAR_WEIGHT>
228.2848

> <EXACT_MASS>
228.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.06205161412626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-dodec-2-enedioic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.1558898423333335

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.324346188153568

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.722275115342478

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
61.438300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
traumatic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000933
     RDKit          3D
Traumatic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -6.7305    0.2045   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -0.0001   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -0.4033    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    0.1933   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.0077    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.1898    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    0.6214   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.8126   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.4078    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.1586    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.2905   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.5409   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -0.7057    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -0.4580    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.6875    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -1.5315    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877    0.1069    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    0.5059   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.3236    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.8940    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -0.8137    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.0643   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.6328   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.2636   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.5654    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -1.1631   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -0.8666    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.5806    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.1047    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.2242   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.4885   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    0.8361   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.3808    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.0925    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -1.4533   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -2.4881    0.6448 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  2  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  2  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      44.423 -14.031   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.089 -16.341   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.086 -14.801   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      28.420 -12.491   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      36.421 -14.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.755 -14.801   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.088 -14.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.088 -14.031   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.754 -14.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.422 -14.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.420 -14.801   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.756 -14.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.087 -14.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.089 -14.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.753 -14.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.420 -14.031   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
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   14                                                       
CONECT   13   11   15                                                       
CONECT   14    1    2   12                                                  
CONECT   15   13   16                                                       
CONECT   16    3    4   15                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0000933
HETATM    1  O1  UNL     1      -6.730   0.205  -2.033  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.254  -0.000  -0.893  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.120  -0.403   0.110  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.816   0.193  -0.668  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.264  -0.008   0.510  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.787   0.190   0.745  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.086   0.621  -0.495  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.619   0.813  -0.176  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.068  -0.408   0.315  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.524  -0.159   0.622  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.321   0.290  -0.546  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.779   0.541  -0.252  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.437  -0.706   0.238  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.894  -0.458   0.517  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.342   0.687   0.316  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.633  -1.532   0.980  1.00  0.00           O  
HETATM   17  H1  UNL     1      -7.088   0.107   0.988  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.180   0.506  -1.467  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.899  -0.324   1.326  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.583   0.894   1.553  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.405  -0.814   1.085  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.235  -0.064  -1.354  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.474   1.633  -0.777  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.113   1.264  -1.048  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.596   1.565   0.666  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.047  -1.163  -0.501  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.409  -0.867   1.204  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.542   0.581   1.471  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.984  -1.105   1.031  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.857   1.224  -0.986  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.254  -0.488  -1.358  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.280   0.836  -1.198  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.852   1.381   0.475  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.964  -1.093   1.178  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.401  -1.453  -0.582  1.00  0.00           H  
HETATM   36  H20 UNL     1       6.480  -2.488   0.645  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   15   16
CONECT   16   36
END

HMDB0000933
     RDKit          3D
Traumatic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -6.7305    0.2045   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -0.0001   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -0.4033    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    0.1933   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.0077    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.1898    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    0.6214   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.8126   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.4078    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.1586    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.2905   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.5409   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -0.7057    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -0.4580    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.6875    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -1.5315    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877    0.1069    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    0.5059   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.3236    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.8940    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -0.8137    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.0643   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.6328   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.2636   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.5654    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -1.1631   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -0.8666    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.5806    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.1047    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.2242   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.4885   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    0.8361   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.3808    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.0925    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -1.4533   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -2.4881    0.6448 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  2  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  2  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END

Synonyms

Value	Source
(2E)-Dodecenedioic acid	ChEBI
2E-Dodecenedioic acid	ChEBI
Dodec-2-enedioic acid	ChEBI
trans-2-Dodecenedioic acid	ChEBI
(2E)-Dodecenedioate	Generator
2E-Dodecenedioate	Generator
Dodec-2-enedioate	Generator
trans-2-Dodecenedioate	Generator
Traumatate	Generator
(Z)-2-Dodecenedioate	HMDB
(Z)-2-Dodecenedioic acid	HMDB
1-Decene-1,10-dicarboxylic acid	HMDB
2-Dodecendioate	HMDB
2-Dodecendioic acid	HMDB
2-Dodecenedioate	HMDB
2-Dodecenedioic acid	HMDB
Dodec-2C-enedioate	HMDB
Dodec-2C-enedioic acid	HMDB
Dodec-2t-enedioate	HMDB
Dodec-2t-enedioic acid	HMDB
Dodecanedioate	HMDB
Dodecanedioic acid	HMDB
Dodecanedioic acid-2-ene	HMDB
trans-Traumatate	HMDB
trans-Traumatic acid	HMDB
2-Dodecene-1,12-dicarboxylic acid	HMDB

Molecular Formula

C₁₂H₂₀O₄

Average Mass

228.2848

Monoisotopic Mass

228.136159128

IUPAC Name

(2E)-dodec-2-enedioic acid

Traditional Name

traumatic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCC\C=C\C(O)=O

InChI Identifier

InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

InChI Key

MAZWDMBCPDUFDJ-VQHVLOKHSA-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
Unsaturated 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

dicarboxylic acid (CHEBI:545687 )
Dicarboxylic acids (LMFA01170002 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.96	ALOGPS
logP	3.16	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.72	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	10	ChemAxon
Refractivity	61.44 m³·mol⁻¹	ChemAxon
Polarizability	26.06 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-5900000000-68484d0dfe58678792f6	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00ei-5690000000-d4e9dc447f5e9cb32627	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-000i-0390000000-fbdef4f440546733d6ff	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0ars-8940000000-030825564cd79acdb5d1	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0a4i-8900000000-f51c2f9058d1c10dd143	2012-07-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0390000000-2a8c785591aec8fbb5a6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-040r-1940000000-63519f2dee20f2bb486e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059l-9400000000-efca9114ed7b26dac71c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-07c0b0dbe35c52bd096a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0390000000-4887cde057ee3c2d60ae	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9410000000-5f7fb26b05524072cccb	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-2790000000-6a9dfdfdc43b0043ae3c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aba-9200000000-bee5de3ec350f5d43097	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-6ae6163d2fc55c7e8485	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-1996bc83b0b363681936	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0690000000-a5211c27585596869352	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-9500000000-a09d1e00399ea0525370	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human stool; Human feces; Human mucosa; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Hull husk	Phaseolus vulgaris	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050