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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:33:50 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037326

Secondary Accession Numbers

HMDB37326

Metabolite Identification

Common Name

Traumatin

Description

Traumatin, also known as 12-oxo-10t-12:1 or Delta(10)-oda, 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. Thus, traumatin is considered to be a fatty acid. Based on a literature review a small amount of articles have been published on Traumatin.

Structure

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

HMDB0037326
     RDKit          3D
Traumatin
 35 34  0  0  0  0  0  0  0  0999 V2000
   -6.3703   -2.8480   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035   -1.7938   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -1.3012   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   -0.1947   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    0.4050   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.3877    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.2627    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.3656    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.0117    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.1500    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.1936   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.1179   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.4887   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    1.7295   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.3233    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153   -1.2944   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944   -1.7785    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.3433   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.4743   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    0.3330   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.4766    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.4502    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.2824    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    1.2968    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    1.0377   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.6143    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.4328    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    2.0245    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    1.5878    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.8567   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.8089    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -0.7532   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.3601   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -1.1875   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -0.3542   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  2  0
 13 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
M  END


  Mrv1652305152017332D          

 15 14  0  0  0  0            999 V2000
10006.192710007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.908110007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.479510007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.623510007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.764210007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.337310007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.050810007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.051910007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.335610007.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.050810008.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.766610007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.481210007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.195610007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.910210007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.624710007.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  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
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037326

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+

> <INCHI_KEY>
INMKWUNQKOWGEZ-VQHVLOKHSA-N

> <FORMULA>
C12H20O3

> <MOLECULAR_WEIGHT>
212.2854

> <EXACT_MASS>
212.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.047307807613635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-12-oxododec-10-enoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.9972735900000003

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0211168773054915

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20379294535463

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
60.512899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
traumatin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037326
     RDKit          3D
Traumatin
 35 34  0  0  0  0  0  0  0  0999 V2000
   -6.3703   -2.8480   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035   -1.7938   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -1.3012   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   -0.1947   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    0.4050   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.3877    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.2627    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.3656    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.0117    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.1500    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.1936   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.1179   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.4887   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    1.7295   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.3233    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153   -1.2944   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944   -1.7785    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.3433   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.4743   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    0.3330   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.4766    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.4502    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.2824    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    1.2968    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    1.0377   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.6143    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.4328    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    2.0245    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    1.5878    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.8567   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.8089    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -0.7532   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.3601   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -1.1875   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -0.3542   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  2  0
 13 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
M  END

HEADER    PROTEIN                                 15-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-20         0                                  
HETATM    1  C   UNK     0    8678.2268680.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8679.5628681.188   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8676.8958681.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8680.8978680.418   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8675.5608680.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8682.2308681.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8674.2288681.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8683.5648680.418   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8672.8938680.418   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8674.2288682.726   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8684.8988681.188   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8686.2318680.418   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8687.5658681.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8688.8998680.418   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8690.2338681.188   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6   11                                                       
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0037326
HETATM    1  O1  UNL     1      -6.370  -2.848  -0.771  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.803  -1.794  -1.178  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.629  -1.301  -0.484  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.059  -0.195  -0.934  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.847   0.405  -0.301  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.379  -0.388   0.874  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.170   0.263   1.486  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.010   0.366   0.526  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.169   1.012   1.216  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.362   1.150   0.330  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.813  -0.194  -0.147  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.026  -0.118  -1.055  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.192   0.489  -0.410  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.323   1.730  -0.275  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.203  -0.323   0.078  1.00  0.00           O  
HETATM   16  H1  UNL     1      -6.215  -1.294  -2.031  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.194  -1.779   0.372  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.448   0.343  -1.799  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.970   1.474  -0.077  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.043   0.333  -1.088  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.151  -0.477   1.674  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.141  -1.450   0.603  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.854  -0.282   2.420  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.385   1.297   1.834  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.347   1.038  -0.315  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.189  -0.614   0.102  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.386   0.433   2.122  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.861   2.025   1.540  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.183   1.588   0.932  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.136   1.857  -0.489  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.040  -0.809   0.749  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.047  -0.753  -0.717  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.767   0.360  -2.022  1.00  0.00           H  
HETATM   34  H19 UNL     1       4.258  -1.187  -1.324  1.00  0.00           H  
HETATM   35  H20 UNL     1       7.061  -0.354  -0.458  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   14   15
CONECT   15   35
END

HMDB0037326
     RDKit          3D
Traumatin
 35 34  0  0  0  0  0  0  0  0999 V2000
   -6.3703   -2.8480   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035   -1.7938   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -1.3012   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   -0.1947   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    0.4050   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.3877    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.2627    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.3656    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.0117    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.1500    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.1936   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.1179   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.4887   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    1.7295   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.3233    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153   -1.2944   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944   -1.7785    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.3433   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.4743   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    0.3330   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.4766    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.4502    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.2824    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    1.2968    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    1.0377   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.6143    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.4328    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    2.0245    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    1.5878    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.8567   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.8089    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -0.7532   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.3601   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -1.1875   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -0.3542   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  2  0
 13 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(10E)-12-Oxododecenoic acid	ChEBI
(e)-12-Oxododec-10-enoic acid	ChEBI
12-oxo-(e)-10-Dodecenoic acid	ChEBI
12-oxo-10E-Dodecenoic acid	ChEBI
12-oxo-10t-12:1	ChEBI
12-oxo-10t-C12:1	ChEBI
12-oxo-Dodec-10t-enoic acid	ChEBI
12-oxo-Dodec-10t-ensaeure	ChEBI
12-oxo-trans-Dodec-10-enoic acid	ChEBI
Delta(10)-ODA	ChEBI
(10E)-12-Oxododecenoate	Generator
(e)-12-Oxododec-10-enoate	Generator
12-oxo-(e)-10-Dodecenoate	Generator
12-oxo-10E-Dodecenoate	Generator
12-oxo-Dodec-10t-enoate	Generator
12-oxo-trans-Dodec-10-enoate	Generator
Δ(10)-oda	Generator
(10E)-12-Oxododec-10-enoic acid	HMDB
(e)-12-oxo-10-Dodecanoic acid	HMDB
12-oxo-(e)-10-Dodecanoic acid	HMDB
12-oxo-10(e)-Dodecenoic acid	HMDB, MeSH
Delta10-Oda	HMDB, MeSH
Traumatic half aldehyde	HMDB
Traumatin	ChEBI
(10E)-12-Oxo-10-dodecenoic acid	HMDB
12-Oxo-trans-10-dodecenoic acid	HMDB

Chemical Formula

C₁₂H₂₀O₃

Average Molecular Weight

212.2854

Monoisotopic Molecular Weight

212.141244506

IUPAC Name

(10E)-12-oxododec-10-enoic acid

Traditional Name

traumatin

CAS Registry Number

65410-38-0

SMILES

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

InChI Identifier

InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+

InChI Key

INMKWUNQKOWGEZ-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
Straight chain fatty acid
Enal
Alpha,beta-unsaturated aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monounsaturated fatty acid (CHEBI:19144 )
medium-chain fatty acid (CHEBI:19144 )
straight-chain fatty acid (CHEBI:19144 )
oxo fatty acid (CHEBI:19144 )
Oxo fatty acids (C16309 )
Oxo fatty acids (LMFA01060093 )

Ontology

Physiological effect

Organoleptic effect

Odor

odorless

Disposition

Biological location

Cytoplasm (FooDB: )
Extracellular (FooDB: )
Membrane (FooDB: )
Cell membrane (FooDB: )
Adiposome (FooDB: )

Biofluid or Excreta

Urine (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Endogenous

Endogenous (FooDB: )

Plant

Plant (FooDB: )
Poaceae (FooDB: )
Fabaceae (FooDB: )
Glycine max (FooDB: )
Cucurbitaceae (FooDB: )
Theobroma cacao (FooDB: )

Animal

Animal (FooDB: )

Exogenous

Food

Food (FooDB: )

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (FooDB: )

Biochemical process

Lipid transport (FooDB: )

Biochemical pathway

Lipid metabolism pathway (FooDB: )

Cellular process

Cell signaling (FooDB: )

Role

Biological role

Membrane stabilizer (FooDB: )

Nutrient

Nutrient (FooDB: )

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (FooDB: )

Emulsifier (FooDB: )

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65 - 66 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	144.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	3.77	ALOGPS
logP	3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	60.51 m³·mol⁻¹	ChemAxon
Polarizability	25.05 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]+	156.31	31661259
DarkChem	[M-H]-	153.426	31661259
DeepCCS	[M+H]+	154.019	30932474
DeepCCS	[M-H]-	151.258	30932474
DeepCCS	[M-2H]-	187.763	30932474
DeepCCS	[M+Na]+	163.425	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.7	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	155.6	32859911
AllCCS	[M+HCOO]-	156.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Traumatin	OC(=O)CCCCCCCC\C=C\C=O	3018.3	Standard polar	33892256
Traumatin	OC(=O)CCCCCCCC\C=C\C=O	1739.6	Standard non polar	33892256
Traumatin	OC(=O)CCCCCCCC\C=C\C=O	1832.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Traumatin,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCC/C=C/C=O	1926.5	Semi standard non polar	33892256
Traumatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCC/C=C/C=O	2160.5	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 - Traumatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9800000000-e91d63cf99240043eabc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Traumatin GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-6910000000-8c26fbae7ce390a0e804	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Traumatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Traumatin 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 - Traumatin 10V, Positive-QTOF	splash10-01ot-0940000000-8e002e2aca49fd6b8a3c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 20V, Positive-QTOF	splash10-00kb-3910000000-9748676f4f3e0badfac0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 40V, Positive-QTOF	splash10-0a4i-9300000000-ee8bde2ddb5026f542f2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 10V, Negative-QTOF	splash10-03di-0290000000-7a8e70d96d3e2962c74f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 20V, Negative-QTOF	splash10-03di-2970000000-372427e004604dc03366	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 40V, Negative-QTOF	splash10-052f-9300000000-761606c9fc574656db49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 10V, Positive-QTOF	splash10-01qj-8900000000-39aedd2ba2890f28a6a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 20V, Positive-QTOF	splash10-05o1-9200000000-3db4964eaf1caf8c0eef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 40V, Positive-QTOF	splash10-067m-9100000000-50d6ca18c0f4e0257027	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 10V, Negative-QTOF	splash10-03di-0490000000-0033b395c6682de7d622	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 20V, Negative-QTOF	splash10-01ox-1920000000-d2d633059230ac30dbd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Traumatin 40V, Negative-QTOF	splash10-0a4l-9300000000-65097d7812fc894903e2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

12-OXO-TRANS-10-DODECENOATE

BiGG ID

Not Available

Wikipedia Link

Traumatin

METLIN ID

Not Available

PubChem Compound

5312889

PDB ID

Not Available

ChEBI ID

19144

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859861

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Traumatin (HMDB0037326)

MOL for HMDB0037326 (Traumatin)

3D MOL for HMDB0037326 (Traumatin)

3D SDF for HMDB0037326 (Traumatin)

3D-SDF for HMDB0037326 (Traumatin)

PDB for HMDB0037326 (Traumatin)

3D PDB for HMDB0037326 (Traumatin)

SMILES for HMDB0037326 (Traumatin)

INCHI for HMDB0037326 (Traumatin)

Structure for HMDB0037326 (Traumatin)

3D Structure for HMDB0037326 (Traumatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra