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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 23:51:34 UTC

Update Date

2022-09-22 17:43:53 UTC

HMDB ID

HMDB0004669

Secondary Accession Numbers

HMDB04669

Metabolite Identification

Common Name

9-OxoODE

Description

9-OxoODE, also known as 9-KODE or (10E,12Z)9-oxoode, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Thus, 9-oxoode is considered to be an octadecanoid. Based on a literature review a significant number of articles have been published on 9-OxoODE.

Structure

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

HMDB0004669
     RDKit          3D
9-OxoODE
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.6007   -0.1428    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -1.1244    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -0.6271    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -1.6289    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -1.2240   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -1.1189   -2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -0.0251   -2.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.1661   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    2.2622   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    2.7494   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    4.0109   -1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.0693   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    1.1513   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.3901    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.4948   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.3635    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978   -0.8465    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    0.0270    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    0.2940    2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    1.0141    3.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.2705    2.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    0.3165    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -0.6220    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7096    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925   -2.0993    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -1.2548    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.3395    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.4613   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.6233    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.7048    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -2.0396   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -0.2624   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.0090   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.1876   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    1.4282   -3.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    3.0891   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.8665    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    1.5808    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    0.3970   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.7724   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    1.0416    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.2479    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    0.1219   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -1.1439   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -2.1485    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -2.0263   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   -0.3188    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.7434    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.0828    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -0.3397    3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.2188    2.5367 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 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  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END


  Mrv0541 02231219582D          

 21 20  0  0  0  0            999 V2000
   18.8439  -16.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2743  -15.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598  -16.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7019  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9873  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4163  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2728  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1308  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5584  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8453  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2714  -16.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2714  -17.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8439  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860  -16.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570  -18.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1294  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570  -18.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7004  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4149  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  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
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004669

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C=C/C(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+

> <INCHI_KEY>
LUZSWWYKKLTDHU-ZJHFMPGASA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.920297694841345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E,12Z)-9-oxooctadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.602404215333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61178158194597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.577074812103953

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
89.1369

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-OxoODE

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004669
     RDKit          3D
9-OxoODE
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.6007   -0.1428    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -1.1244    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -0.6271    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -1.6289    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -1.2240   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -1.1189   -2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -0.0251   -2.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.1661   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    2.2622   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    2.7494   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    4.0109   -1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.0693   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    1.1513   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.3901    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.4948   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.3635    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978   -0.8465    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    0.0270    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    0.2940    2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    1.0141    3.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.2705    2.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    0.3165    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -0.6220    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7096    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925   -2.0993    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -1.2548    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.3395    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.4613   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.6233    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.7048    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -2.0396   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -0.2624   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.0090   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.1876   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    1.4282   -3.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    3.0891   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.8665    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    1.5808    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    0.3970   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.7724   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    1.0416    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.2479    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    0.1219   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -1.1439   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -2.1485    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -2.0263   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   -0.3188    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.7434    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.0828    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -0.3397    3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.2188    2.5367 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 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  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      35.175 -30.567   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.179 -28.257   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      45.845 -30.567   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      40.510 -29.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.176 -28.257   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.844 -28.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.843 -29.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.177 -29.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.509 -28.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.511 -28.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.507 -31.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.507 -32.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.175 -29.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.841 -30.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.173 -33.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.845 -29.027   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.841 -29.027   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.842 -28.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.173 -35.187   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.174 -28.257   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.508 -29.027   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   16                                                       
CONECT   11   12   14                                                       
CONECT   12   11   15                                                       
CONECT   13    1    9   18                                                  
CONECT   14   11   17                                                       
CONECT   15   12   19                                                       
CONECT   16    2    3   10                                                  
CONECT   17   14   20                                                       
CONECT   18   13   21                                                       
CONECT   19   15                                                            
CONECT   20   17   21                                                       
CONECT   21   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0004669
HETATM    1  C1  UNL     1      -5.601  -0.143   2.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.512  -1.124   1.788  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.740  -0.627   0.585  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.669  -1.629   0.287  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.808  -1.224  -0.931  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.672  -1.119  -2.107  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.795  -0.025  -2.805  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.174   1.166  -2.588  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.604   2.262  -2.390  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.679   2.749  -1.472  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.341   4.011  -1.618  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.004   2.069  -0.345  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.048   1.151  -0.880  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.803   0.390   0.214  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.767  -0.495  -0.500  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.658  -1.364   0.269  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.698  -0.846   1.152  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.399   0.027   2.294  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.728   0.294   2.987  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.805   1.014   3.997  1.00  0.00           O  
HETATM   21  O3  UNL     1       6.887  -0.270   2.488  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.398   0.316   3.109  1.00  0.00           H  
HETATM   23  H2  UNL     1      -6.615  -0.622   2.159  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.609   0.710   1.379  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.993  -2.099   1.526  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.847  -1.255   2.660  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.240   0.340   0.826  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.418  -0.461  -0.262  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.124  -2.623   0.125  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.028  -1.705   1.188  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.057  -2.040  -1.006  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.407  -0.262  -0.663  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.263  -2.009  -2.425  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.568  -0.188  -3.669  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.151   1.428  -3.950  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.082   3.089  -3.077  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.524   2.866   0.253  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.682   1.581   0.339  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.648   0.397  -1.572  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.855   1.772  -1.367  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.163   1.042   0.986  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.002  -0.248   0.710  1.00  0.00           H  
HETATM   43  H22 UNL     1       3.325   0.122  -1.282  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.114  -1.144  -1.176  1.00  0.00           H  
HETATM   45  H24 UNL     1       3.022  -2.149   0.802  1.00  0.00           H  
HETATM   46  H25 UNL     1       4.193  -2.026  -0.500  1.00  0.00           H  
HETATM   47  H26 UNL     1       5.533  -0.319   0.567  1.00  0.00           H  
HETATM   48  H27 UNL     1       5.261  -1.743   1.567  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.116   1.083   1.995  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.738  -0.340   3.071  1.00  0.00           H  
HETATM   51  H30 UNL     1       7.789   0.219   2.537  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   36
CONECT   10   11   11   12
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   20   21
CONECT   21   51
END

HMDB0004669
     RDKit          3D
9-OxoODE
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.6007   -0.1428    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -1.1244    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -0.6271    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -1.6289    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -1.2240   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -1.1189   -2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -0.0251   -2.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.1661   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    2.2622   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    2.7494   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    4.0109   -1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.0693   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    1.1513   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.3901    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.4948   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.3635    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978   -0.8465    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    0.0270    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    0.2940    2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    1.0141    3.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.2705    2.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    0.3165    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -0.6220    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7096    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925   -2.0993    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -1.2548    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.3395    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.4613   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.6233    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.7048    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -2.0396   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -0.2624   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.0090   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.1876   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    1.4282   -3.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    3.0891   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.8665    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    1.5808    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    0.3970   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.7724   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    1.0416    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.2479    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    0.1219   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -1.1439   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -2.1485    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -2.0263   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   -0.3188    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.7434    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.0828    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -0.3397    3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.2188    2.5367 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 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  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(10E,12Z)-9-Oxooctadeca-10,12-dienoic acid	ChEBI
(10E,12Z)9-oxo-ODE	ChEBI
(10E,12Z)9-OxoODE	ChEBI
9-Keto-10E,12Z-octadecadienoic acid	ChEBI
9-KODE	ChEBI
9-oxo-10E,12Z-Octadecadienoic acid	ChEBI
(10E,12Z)-9-Oxooctadeca-10,12-dienoate	Generator
9-Keto-10E,12Z-octadecadienoate	Generator
9-oxo-10E,12Z-Octadecadienoate	Generator
9-oxo-ODE	HMDB
9-OxoODE	ChEBI

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Weight

294.429

Monoisotopic Molecular Weight

294.219494826

IUPAC Name

(10E,12Z)-9-oxooctadeca-10,12-dienoic acid

Traditional Name

9-OxoODE

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C=C/C(=O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+

InChI Key

LUZSWWYKKLTDHU-ZJHFMPGASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Unsaturated fatty acid
Fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

enone (CHEBI:72842 )
OxoODE (CHEBI:72842 )
Other Octadecanoids (C14766 )
Other Octadecanoids (LMFA02000274 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18953024)
Cerebrospinal Fluid (CSF) (HMDB: HMDB0004669)

Cellular substructure

Extracellular (HMDB: HMDB0004669)
Membrane (HMDB: HMDB0004669)

Source

Exogenous

Exogenous (HMDB: HMDB0004669)

Food

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0004669)

Process

Not Available

Role

Not Available

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	180.567	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001900
[M+H]+	Not Available	184.2	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001900

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	5.62	ALOGPS
logP	5.6	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-4.6	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	14	ChemAxon
Refractivity	89.14 m³·mol⁻¹	ChemAxon
Polarizability	35.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	183.009	30932474
DeepCCS	[M-H]-	180.651	30932474
DeepCCS	[M-2H]-	213.537	30932474
DeepCCS	[M+Na]+	189.103	30932474
AllCCS	[M+H]+	179.3	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	179.5	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	182.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.63 minutes	32390414
Predicted by Siyang on May 30, 2022	20.9045 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2801.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	527.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	218.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	289.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	559.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	903.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	653.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2030.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	599.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1630.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	678.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	472.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	444.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	535.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-OxoODE	CCCCC\C=C/C=C/C(=O)CCCCCCCC(O)=O	3780.3	Standard polar	33892256
9-OxoODE	CCCCC\C=C/C=C/C(=O)CCCCCCCC(O)=O	2277.5	Standard non polar	33892256
9-OxoODE	CCCCC\C=C/C=C/C(=O)CCCCCCCC(O)=O	2465.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-OxoODE,1TMS,isomer #1	CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[Si](C)(C)C	2508.0	Semi standard non polar	33892256
9-OxoODE,1TMS,isomer #2	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O)O[Si](C)(C)C	2650.5	Semi standard non polar	33892256
9-OxoODE,2TMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2639.5	Semi standard non polar	33892256
9-OxoODE,2TMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2548.5	Standard non polar	33892256
9-OxoODE,2TMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2653.1	Standard polar	33892256
9-OxoODE,1TBDMS,isomer #1	CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2757.7	Semi standard non polar	33892256
9-OxoODE,1TBDMS,isomer #2	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2900.5	Semi standard non polar	33892256
9-OxoODE,2TBDMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3131.2	Semi standard non polar	33892256
9-OxoODE,2TBDMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2937.3	Standard non polar	33892256
9-OxoODE,2TBDMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2807.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-OxoODE GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9460000000-15e80ef34a1debfc0968	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-OxoODE GC-MS (1 TMS) - 70eV, Positive	splash10-0kmr-9542000000-0ccd4c1d848269239ab6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-OxoODE 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 - 9-OxoODE 10V, Positive-QTOF	splash10-004j-0190000000-60d81d12a11892c6999a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 20V, Positive-QTOF	splash10-0a7j-8980000000-a60d7dfde80f5bf722b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 40V, Positive-QTOF	splash10-05nf-9310000000-09391ce48e072e4093fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 10V, Negative-QTOF	splash10-0006-0090000000-fa2d23e4158dbe12aafe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 20V, Negative-QTOF	splash10-00tg-1790000000-63f9d414f1b592818328	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 40V, Negative-QTOF	splash10-0c03-7910000000-5bf4d335642db628bb48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 10V, Negative-QTOF	splash10-0006-0090000000-e925eef3dc0f4d8cea02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 20V, Negative-QTOF	splash10-0006-0390000000-398c3f7d6e13ca3e756f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 40V, Negative-QTOF	splash10-0a6u-5920000000-79b91d8ba73ffe3a7597	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 10V, Positive-QTOF	splash10-004j-1290000000-605222a3edda7b9c4460	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 20V, Positive-QTOF	splash10-0a7i-8940000000-46e196ac4439dda35882	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-OxoODE 40V, Positive-QTOF	splash10-0api-9200000000-a3f4eb735df6176bb3ff	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

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	0.00241 +/- 0.00029 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Blood	Detected and Quantified	0.00241 +/- 0.00029 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.0053 +/- 0.0027 uM	Adult (>18 years old)	Both	Normal	21359215	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00063 +/- 0.00011 uM	Adult (>18 years old)	Both	Normal	John W. Newman, U...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023397

KNApSAcK ID

Not Available

Chemspider ID

8014803

KEGG Compound ID

C14766

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9839084

PDB ID

Not Available

ChEBI ID

72842

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

Not Available

Showing metabocard for 9-OxoODE (HMDB0004669)

MOL for HMDB0004669 (9-OxoODE)

3D MOL for HMDB0004669 (9-OxoODE)

3D SDF for HMDB0004669 (9-OxoODE)

3D-SDF for HMDB0004669 (9-OxoODE)

PDB for HMDB0004669 (9-OxoODE)

3D PDB for HMDB0004669 (9-OxoODE)

SMILES for HMDB0004669 (9-OxoODE)

INCHI for HMDB0004669 (9-OxoODE)

Structure for HMDB0004669 (9-OxoODE)

3D Structure for HMDB0004669 (9-OxoODE)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra