Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-05-01 17:30:24 UTC

Update Date

2021-09-14 14:58:08 UTC

HMDB ID

HMDB0060053

Secondary Accession Numbers

HMDB60053

Metabolite Identification

Common Name

9-HEPE

Description

9-HEPE belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds. 9-HEPE is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0060053
     RDKit          3D
9-HEPE
 53 52  0  0  0  0  0  0  0  0999 V2000
   -8.2885    3.0392   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    2.0927   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1582    0.9148    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    0.5401    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852   -0.6390    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -1.6541    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4974   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -2.5498   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.9817   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -2.5191    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0579    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.9151   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.2729   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.2612   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -0.7931   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.0442    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.5425    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    0.1765    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.5326    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047    2.1982    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0129    1.5159   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8642    0.5027   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232    1.9800   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7150    3.7297   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013    3.5752    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0714    2.3838    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764    2.5538   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6829    1.7306   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336    0.2871    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    1.1178    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -0.3544    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943   -1.1131    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -2.5799    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -0.5774   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.4285    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -2.8857   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.1360   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -3.3892    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.9487   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.7253    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.1261   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.7573   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.7462   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -1.7861    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9505   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.5406    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    0.2965    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.4081    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    2.2128    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.5112   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225    2.2902    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    3.2434   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0922    1.3627   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 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
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
M  END


  Mrv0541 05011310302D          

 23 22  0  0  1  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060053

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\C\C=C\C\C=C\CC(O)\C=C\C=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3+,7-6+,11-9+,13-10+,17-14+

> <INCHI_KEY>
OXOPDAZWPWFJEW-RZDGCYLUSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44565524094824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,7E,11E,14E,17E)-9-hydroxyicosa-5,7,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.7208199744617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.491227766154946

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087138346994116

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.5861

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,7E,11E,14E,17E)-9-hydroxyicosa-5,7,11,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060053
     RDKit          3D
9-HEPE
 53 52  0  0  0  0  0  0  0  0999 V2000
   -8.2885    3.0392   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    2.0927   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1582    0.9148    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    0.5401    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852   -0.6390    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -1.6541    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4974   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -2.5498   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.9817   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -2.5191    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0579    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.9151   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.2729   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.2612   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -0.7931   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.0442    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.5425    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    0.1765    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.5326    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047    2.1982    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0129    1.5159   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8642    0.5027   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232    1.9800   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7150    3.7297   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013    3.5752    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0714    2.3838    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764    2.5538   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6829    1.7306   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336    0.2871    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    1.1178    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -0.3544    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943   -1.1131    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -2.5799    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -0.5774   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.4285    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -2.8857   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.1360   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -3.3892    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.9487   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.7253    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.1261   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.7573   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.7462   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -1.7861    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9505   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.5406    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    0.2965    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.4081    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    2.2128    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.5112   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225    2.2902    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    3.2434   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0922    1.3627   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 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
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 01-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.977   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977   4.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644   5.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310   4.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.976   2.516   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.357   3.286   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.976   0.976   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.691  -2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.025  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.358  -2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.692  -1.334   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.978   0.976   0.000  0.00  0.00           O+0
CONECT    1    2   19                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    1   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    8                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0060053
HETATM    1  C1  UNL     1      -8.289   3.039  -0.165  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.264   2.093  -0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.158   0.915   0.107  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.032   0.540   0.702  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.985  -0.639   1.582  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.027  -1.654   1.075  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.318  -1.497  -0.031  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.358  -2.550  -0.511  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.991  -1.982  -0.577  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.026  -2.519   0.150  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.383  -2.058   0.183  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.591  -0.915  -0.731  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.303  -1.273  -2.033  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.911  -0.261  -0.596  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.958  -0.793  -0.034  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.226  -0.044   0.043  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.303  -0.543   0.599  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.604   0.177   0.700  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.568   1.533   0.100  1.00  0.00           C  
HETATM   20  C19 UNL     1       7.905   2.198   0.238  1.00  0.00           C  
HETATM   21  C20 UNL     1       9.013   1.516  -0.461  1.00  0.00           C  
HETATM   22  O2  UNL     1       8.864   0.503  -1.183  1.00  0.00           O  
HETATM   23  O3  UNL     1      10.323   1.980  -0.348  1.00  0.00           O  
HETATM   24  H1  UNL     1      -8.715   3.730  -0.897  1.00  0.00           H  
HETATM   25  H2  UNL     1      -7.801   3.575   0.695  1.00  0.00           H  
HETATM   26  H3  UNL     1      -9.071   2.384   0.307  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.276   2.554  -0.898  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.683   1.731  -1.764  1.00  0.00           H  
HETATM   29  H6  UNL     1      -8.034   0.287   0.321  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.145   1.118   0.529  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.775  -0.354   2.640  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.994  -1.113   1.603  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.884  -2.580   1.620  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.449  -0.577  -0.588  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.416  -3.428   0.158  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.731  -2.886  -1.500  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.811  -1.136  -1.214  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.291  -3.389   0.792  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.005  -2.949  -0.042  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.652  -1.725   1.213  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.169  -0.126  -0.451  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.026  -1.757  -2.482  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.995   0.746  -1.005  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.886  -1.786   0.373  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.277   0.950  -0.371  1.00  0.00           H  
HETATM   46  H23 UNL     1       5.236  -1.541   1.010  1.00  0.00           H  
HETATM   47  H24 UNL     1       6.837   0.296   1.782  1.00  0.00           H  
HETATM   48  H25 UNL     1       7.435  -0.408   0.284  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.831   2.213   0.580  1.00  0.00           H  
HETATM   50  H27 UNL     1       6.356   1.511  -1.009  1.00  0.00           H  
HETATM   51  H28 UNL     1       8.223   2.290   1.301  1.00  0.00           H  
HETATM   52  H29 UNL     1       7.893   3.243  -0.145  1.00  0.00           H  
HETATM   53  H30 UNL     1      11.092   1.363  -0.105  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    4   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9   35   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   39   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   15   43
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   22   23
CONECT   23   53
END

HMDB0060053
     RDKit          3D
9-HEPE
 53 52  0  0  0  0  0  0  0  0999 V2000
   -8.2885    3.0392   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    2.0927   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1582    0.9148    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    0.5401    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852   -0.6390    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -1.6541    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4974   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -2.5498   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.9817   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -2.5191    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0579    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.9151   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.2729   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.2612   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -0.7931   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.0442    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.5425    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    0.1765    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.5326    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047    2.1982    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0129    1.5159   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8642    0.5027   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232    1.9800   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7150    3.7297   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013    3.5752    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0714    2.3838    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764    2.5538   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6829    1.7306   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336    0.2871    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    1.1178    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -0.3544    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943   -1.1131    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -2.5799    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -0.5774   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.4285    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -2.8857   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.1360   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -3.3892    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.9487   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.7253    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.1261   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.7573   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.7462   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -1.7861    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9505   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.5406    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    0.2965    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.4081    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    2.2128    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.5112   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225    2.2902    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    3.2434   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0922    1.3627   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 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
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5E,7E,11E,14E,17E)-9-Hydroxyicosa-5,7,11,14,17-pentaenoate	Generator

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

(5E,7E,11E,14E,17E)-9-hydroxyicosa-5,7,11,14,17-pentaenoic acid

Traditional Name

(5E,7E,11E,14E,17E)-9-hydroxyicosa-5,7,11,14,17-pentaenoic acid

CAS Registry Number

Not Available

SMILES

CC\C=C\C\C=C\C\C=C\CC(O)\C=C\C=C\CCCC(O)=O

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3+,7-6+,11-9+,13-10+,17-14+

InChI Key

OXOPDAZWPWFJEW-RZDGCYLUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosapentaenoic acids

Alternative Parents

Substituents

Hydroxyeicosapentaenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0060053)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	0.003 g/L	ALOGPS
logP	5.54	ALOGPS
logP	4.99	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	102.59 m³·mol⁻¹	ChemAxon
Polarizability	38.45 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]+	188.298	31661259
DarkChem	[M-H]-	187.768	31661259
DeepCCS	[M+H]+	181.04	30932474
DeepCCS	[M-H]-	178.682	30932474
DeepCCS	[M-2H]-	211.568	30932474
DeepCCS	[M+Na]+	187.133	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.6	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	186.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-HEPE	CC\C=C\C\C=C\C\C=C\CC(O)\C=C\C=C\CCCC(O)=O	4310.1	Standard polar	33892256
9-HEPE	CC\C=C\C\C=C\C\C=C\CC(O)\C=C\C=C\CCCC(O)=O	2411.3	Standard non polar	33892256
9-HEPE	CC\C=C\C\C=C\C\C=C\CC(O)\C=C\C=C\CCCC(O)=O	2562.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-HEPE,1TMS,isomer #1	CC/C=C/C/C=C/C/C=C/CC(/C=C/C=C/CCCC(=O)O)O[Si](C)(C)C	2795.2	Semi standard non polar	33892256
9-HEPE,1TMS,isomer #2	CC/C=C/C/C=C/C/C=C/CC(O)/C=C/C=C/CCCC(=O)O[Si](C)(C)C	2647.8	Semi standard non polar	33892256
9-HEPE,2TMS,isomer #1	CC/C=C/C/C=C/C/C=C/CC(/C=C/C=C/CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2703.0	Semi standard non polar	33892256
9-HEPE,1TBDMS,isomer #1	CC/C=C/C/C=C/C/C=C/CC(/C=C/C=C/CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3025.4	Semi standard non polar	33892256
9-HEPE,1TBDMS,isomer #2	CC/C=C/C/C=C/C/C=C/CC(O)/C=C/C=C/CCCC(=O)O[Si](C)(C)C(C)(C)C	2886.9	Semi standard non polar	33892256
9-HEPE,2TBDMS,isomer #1	CC/C=C/C/C=C/C/C=C/CC(/C=C/C=C/CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3189.1	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 - 9-HEPE GC-MS (2 TMS) - 70eV, Positive	splash10-0092-9316200000-495d980ee2e463c8e769	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-HEPE 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-HEPE 10V, Positive-QTOF	splash10-0udi-0149000000-786bfe116969b826bb2c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 20V, Positive-QTOF	splash10-0zn9-6894000000-eca323c3b3906cd4a587	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 40V, Positive-QTOF	splash10-000g-9430000000-93dbaddea8d009f27ddc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 10V, Negative-QTOF	splash10-014i-0059000000-526bf22baefd621ea91a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 20V, Negative-QTOF	splash10-00kb-1294000000-b6f2a7f91f73a65968de	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 40V, Negative-QTOF	splash10-0a4l-9720000000-1796bc8223d5dbde17cb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 10V, Positive-QTOF	splash10-0udi-1149000000-9904c91e773a86412317	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 20V, Positive-QTOF	splash10-0f8c-9732000000-741d25999cfcd36c0ea0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 40V, Positive-QTOF	splash10-002f-9220000000-97b03791d06b2aceb284	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 10V, Negative-QTOF	splash10-014i-0039000000-37231bbf408e098ef32b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 20V, Negative-QTOF	splash10-014j-0595000000-19090f11d9066590af10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-HEPE 40V, Negative-QTOF	splash10-0avl-4950000000-1c86ac9a3ea29bcc5daf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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	0.000066 +/- 0.000014 uM	Adult (>18 years old)	Both	Normal	20671299	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122164870

PDB ID

Not Available

ChEBI ID

89570

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

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
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 9-HEPE (HMDB0060053)

MOL for HMDB0060053 (9-HEPE)

3D MOL for HMDB0060053 (9-HEPE)

3D SDF for HMDB0060053 (9-HEPE)

3D-SDF for HMDB0060053 (9-HEPE)

PDB for HMDB0060053 (9-HEPE)

3D PDB for HMDB0060053 (9-HEPE)

SMILES for HMDB0060053 (9-HEPE)

INCHI for HMDB0060053 (9-HEPE)

Structure for HMDB0060053 (9-HEPE)

3D Structure for HMDB0060053 (9-HEPE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra