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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2010-05-20 10:18:59 UTC

Update Date

2022-03-07 02:51:33 UTC

HMDB ID

HMDB0013623

Secondary Accession Numbers

HMDB13623

Metabolite Identification

Common Name

12(13)Ep-9-KODE

Description

12(13)Ep-9-KODE 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. Thus, 12(13)ep-9-kode is considered to be an octadecanoid. Based on a literature review a small amount of articles have been published on 12(13)Ep-9-KODE.

Structure

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

HMDB0013623
     RDKit          3D
12(13)Ep-9-KODE
 52 52  0  0  0  0  0  0  0  0999 V2000
   -6.2524    2.9449    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668    1.9868   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.6048   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -0.2635   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -1.6648   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -1.7136   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -3.0510    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -2.3102   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.8728    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.7466    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -0.3591    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    0.7150    1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.2444    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.5941    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -1.4265    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -1.6582    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -0.3976   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.3892   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    1.6604   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    2.6032   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.4010   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    3.8072   -1.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089    3.8347   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    2.4858    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    3.3321    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.8981   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    2.3997   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    0.7840    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616    0.2344    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -0.3197   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.2073   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546   -2.2236   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -2.1902   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -1.0647    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -2.7709   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -2.5354   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.1187    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -1.3578   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -2.2606    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -0.4623    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    0.4131    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -2.4045    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.9012    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -2.2831    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -2.1913   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -0.7565   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    0.1699   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294   -0.2760   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.6808    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.3955   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    2.1717   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    4.2996   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END


  Mrv0541 02271200282D          

 22 22  0  0  0  0            999 V2000
    7.9591  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2130  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005  -11.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2460  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2460   -9.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894  -10.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1038  -10.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183  -10.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5328  -10.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2472  -10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9618  -10.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762  -10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9618   -9.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013623

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1OC1\C=C\C(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+

> <INCHI_KEY>
RCMABBHQYMBYKV-BUHFOSPRSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.4284

> <EXACT_MASS>
310.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14537554605069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.820314770333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.611781582319799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223383002511656

> <JCHEM_POLAR_SURFACE_AREA>
66.9

> <JCHEM_REFRACTIVITY>
87.38719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013623
     RDKit          3D
12(13)Ep-9-KODE
 52 52  0  0  0  0  0  0  0  0999 V2000
   -6.2524    2.9449    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668    1.9868   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.6048   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -0.2635   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -1.6648   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -1.7136   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -3.0510    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -2.3102   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.8728    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.7466    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -0.3591    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    0.7150    1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.2444    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.5941    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -1.4265    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -1.6582    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -0.3976   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.3892   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    1.6604   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    2.6032   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.4010   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    3.8072   -1.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089    3.8347   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    2.4858    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    3.3321    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.8981   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    2.3997   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    0.7840    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616    0.2344    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -0.3197   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.2073   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546   -2.2236   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -2.1902   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -1.0647    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -2.7709   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -2.5354   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.1187    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -1.3578   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -2.2606    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -0.4623    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    0.4131    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -2.4045    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.9012    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -2.2831    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -2.1913   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -0.7565   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    0.1699   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294   -0.2760   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.6808    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.3955   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    2.1717   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    4.2996   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      14.857 -19.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.191 -19.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.524 -19.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.064 -19.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.192 -19.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.525 -19.830   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.294 -21.164   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.523 -19.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.190 -19.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.856 -19.060   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.859 -19.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.193 -19.830   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      22.859 -17.520   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      25.526 -19.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.860 -19.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.194 -19.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.527 -19.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.861 -19.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.195 -19.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.529 -19.060   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.862 -19.830   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      33.529 -17.520   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   11                                                       
CONECT    7    3    4                                                       
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0013623
HETATM    1  C1  UNL     1      -6.252   2.945   0.367  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.867   1.987  -0.717  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.530   0.605  -0.150  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.162  -0.264  -1.311  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.800  -1.665  -0.947  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.611  -1.714  -0.011  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.219  -3.051   0.372  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.346  -2.310  -0.489  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.066  -1.873   0.071  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.942  -0.747   0.729  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.339  -0.359   1.261  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.463   0.715   1.890  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.504  -1.244   1.056  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.701  -0.594   1.717  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.948  -1.427   1.563  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.335  -1.658   0.139  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.616  -0.398  -0.640  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.737   0.389  -0.043  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.061   1.660  -0.786  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.930   2.603  -0.833  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.825   2.401  -0.302  1.00  0.00           O  
HETATM   22  O4  UNL     1       5.100   3.807  -1.516  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.709   3.835  -0.128  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.030   2.486   1.009  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.392   3.332   0.947  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.745   1.898  -1.411  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.027   2.400  -1.285  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.631   0.784   0.509  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.362   0.234   0.457  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.066  -0.320  -1.975  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.342   0.207  -1.866  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.655  -2.224  -0.515  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.508  -2.190  -1.880  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.600  -1.065   0.878  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.338  -2.771  -1.510  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.200  -2.535  -0.083  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.799  -0.119   0.865  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.639  -1.358  -0.030  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.339  -2.261   1.483  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.538  -0.462   2.806  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.797   0.413   1.290  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.748  -2.405   2.023  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.763  -0.901   2.095  1.00  0.00           H  
HETATM   44  H22 UNL     1       5.226  -2.283   0.097  1.00  0.00           H  
HETATM   45  H23 UNL     1       3.508  -2.191  -0.370  1.00  0.00           H  
HETATM   46  H24 UNL     1       4.995  -0.756  -1.644  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.707   0.170  -0.881  1.00  0.00           H  
HETATM   48  H26 UNL     1       6.629  -0.276  -0.013  1.00  0.00           H  
HETATM   49  H27 UNL     1       5.557   0.681   1.013  1.00  0.00           H  
HETATM   50  H28 UNL     1       6.301   1.395  -1.842  1.00  0.00           H  
HETATM   51  H29 UNL     1       6.905   2.172  -0.289  1.00  0.00           H  
HETATM   52  H30 UNL     1       5.985   4.300  -1.478  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    8   34
CONECT    7    8
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   21   22
CONECT   22   52
END

HMDB0013623
     RDKit          3D
12(13)Ep-9-KODE
 52 52  0  0  0  0  0  0  0  0999 V2000
   -6.2524    2.9449    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668    1.9868   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.6048   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -0.2635   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -1.6648   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -1.7136   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -3.0510    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -2.3102   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.8728    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.7466    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -0.3591    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    0.7150    1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.2444    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.5941    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -1.4265    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -1.6582    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -0.3976   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.3892   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    1.6604   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    2.6032   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.4010   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    3.8072   -1.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089    3.8347   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    2.4858    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    3.3321    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.8981   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    2.3997   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    0.7840    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616    0.2344    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -0.3197   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.2073   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546   -2.2236   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -2.1902   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -1.0647    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -2.7709   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -2.5354   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.1187    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -1.3578   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -2.2606    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -0.4623    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    0.4131    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -2.4045    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.9012    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -2.2831    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -2.1913   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -0.7565   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    0.1699   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294   -0.2760   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.6808    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.3955   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    2.1717   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    4.2996   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
trans-12,13-Epoxy-11-oxo-trans-9-octadecenoate	HMDB
trans-12,13-Epoxy-11-oxo-trans-9-octadecenoic acid	HMDB
9-oxo-12,13-Epoxy-10-octadecenoate	Generator
12,13-Epoxy-11-oxo-9-octadecenoic acid	MeSH
EPOODA	MeSH

Chemical Formula

C₁₈H₃₀O₄

Average Molecular Weight

310.4284

Monoisotopic Molecular Weight

310.214409448

IUPAC Name

(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

Traditional Name

(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1OC1\C=C\C(=O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+

InChI Key

RCMABBHQYMBYKV-BUHFOSPRSA-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
Epoxy fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000247 )

Ontology

Not Available

Blood (HMDB: HMDB0013623)
Urine (HMDB: HMDB0013623)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21359215)

Cellular substructure

Extracellular (HMDB: HMDB0013623)
Membrane (HMDB: HMDB0013623)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013623)

Source

Endogenous

Endogenous (HMDB: HMDB0013623)

Animal

Animal (HMDB: HMDB0013623)

Exogenous

Food

Food (HMDB: HMDB0013623)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0013623)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0013623)

Cellular process

Cell signaling (HMDB: HMDB0013623)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0013623)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0013623)

Nutrient

Nutrient (HMDB: HMDB0013623)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013623)

Emulsifier (HMDB: HMDB0013623)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0046 g/L	ALOGPS
logP	4.37	ALOGPS
logP	4.82	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	87.39 m³·mol⁻¹	ChemAxon
Polarizability	37.15 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	184.112	30932474
DeepCCS	[M-H]-	181.754	30932474
DeepCCS	[M-2H]-	214.64	30932474
DeepCCS	[M+Na]+	190.205	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12(13)Ep-9-KODE	CCCCCC1OC1\C=C\C(=O)CCCCCCCC(O)=O	3889.0	Standard polar	33892256
12(13)Ep-9-KODE	CCCCCC1OC1\C=C\C(=O)CCCCCCCC(O)=O	2262.5	Standard non polar	33892256
12(13)Ep-9-KODE	CCCCCC1OC1\C=C\C(=O)CCCCCCCC(O)=O	2508.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12(13)Ep-9-KODE,1TMS,isomer #1	CCCCCC1OC1/C=C/C(=O)CCCCCCCC(=O)O[Si](C)(C)C	2528.6	Semi standard non polar	33892256
12(13)Ep-9-KODE,1TMS,isomer #2	CCCCCC1OC1/C=C/C(=CCCCCCCC(=O)O)O[Si](C)(C)C	2681.8	Semi standard non polar	33892256
12(13)Ep-9-KODE,2TMS,isomer #1	CCCCCC1OC1/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2672.9	Semi standard non polar	33892256
12(13)Ep-9-KODE,2TMS,isomer #1	CCCCCC1OC1/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2589.7	Standard non polar	33892256
12(13)Ep-9-KODE,2TMS,isomer #1	CCCCCC1OC1/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2771.1	Standard polar	33892256
12(13)Ep-9-KODE,1TBDMS,isomer #1	CCCCCC1OC1/C=C/C(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2764.8	Semi standard non polar	33892256
12(13)Ep-9-KODE,1TBDMS,isomer #2	CCCCCC1OC1/C=C/C(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2944.4	Semi standard non polar	33892256
12(13)Ep-9-KODE,2TBDMS,isomer #1	CCCCCC1OC1/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3210.6	Semi standard non polar	33892256
12(13)Ep-9-KODE,2TBDMS,isomer #1	CCCCCC1OC1/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2944.2	Standard non polar	33892256
12(13)Ep-9-KODE,2TBDMS,isomer #1	CCCCCC1OC1/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2926.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12(13)Ep-9-KODE GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap3-9170000000-5f3eac6a7bbc3e9333b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(13)Ep-9-KODE GC-MS (1 TMS) - 70eV, Positive	splash10-053f-9032000000-f0bea7dcd3ff1c9d260f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(13)Ep-9-KODE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(13)Ep-9-KODE 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 - 12(13)Ep-9-KODE 10V, Positive-QTOF	splash10-0006-1292000000-bd30d421875fdd14dde1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 20V, Positive-QTOF	splash10-00o9-9530000000-97c002303c5faef11c3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 40V, Positive-QTOF	splash10-05no-9310000000-c2bac41b9a445d6da919	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 10V, Negative-QTOF	splash10-0a4i-0259000000-7406d95c06f54c8f5afb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 20V, Negative-QTOF	splash10-0apl-2942000000-d40a5bbdaa23b1eaf455	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 40V, Negative-QTOF	splash10-0a4l-9510000000-2209075a31d2d6df1933	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 10V, Positive-QTOF	splash10-01ox-0292000000-7e6ff5bb1b4e75f15b5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 20V, Positive-QTOF	splash10-01tc-3491000000-329fc8e734bf1358d1b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 40V, Positive-QTOF	splash10-0a5c-9200000000-f257d8e40103132940c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 10V, Negative-QTOF	splash10-0a4i-0029000000-f247e6f056aac64f82c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 20V, Negative-QTOF	splash10-0bt9-2896000000-674c1c62285ce8095bb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(13)Ep-9-KODE 40V, Negative-QTOF	splash10-054o-8970000000-25f25f888b8a95384a66	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.00302 +/- 0.00027 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.00396 +/- 0.0024 uM	Adult (>18 years old)	Both	Normal	21359215	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029600

KNApSAcK ID

Not Available

Chemspider ID

4446134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283007

PDB ID

Not Available

ChEBI ID

89606

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Gardner HW, Crawford CG: Degradation of linoleic acid hydroperoxides by a cysteine . FeCl3 catalyst as a model for similar biochemical reactions. III. A novel product, trans-12,13-epoxy-11-oxo-trans-9-octadecenoic acid, from 13-L (S)-hydroperoxy-cis-9,trans-11-octadecadienoic acid. Biochim Biophys Acta. 1981 Jul 24;665(1):126-33. [PubMed:7284410 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12(13)Ep-9-KODE (HMDB0013623)

MOL for HMDB0013623 (12(13)Ep-9-KODE)

3D MOL for HMDB0013623 (12(13)Ep-9-KODE)

3D SDF for HMDB0013623 (12(13)Ep-9-KODE)

3D-SDF for HMDB0013623 (12(13)Ep-9-KODE)

PDB for HMDB0013623 (12(13)Ep-9-KODE)

3D PDB for HMDB0013623 (12(13)Ep-9-KODE)

SMILES for HMDB0013623 (12(13)Ep-9-KODE)

INCHI for HMDB0013623 (12(13)Ep-9-KODE)

Structure for HMDB0013623 (12(13)Ep-9-KODE)

3D Structure for HMDB0013623 (12(13)Ep-9-KODE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra