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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:02:27 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012534

Secondary Accession Numbers

HMDB12534

Metabolite Identification

Common Name

11R-HEPE

Description

11R-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. Thus, 11R-hepe is considered to be an eicosanoid. Based on a literature review a significant number of articles have been published on 11R-HEPE.

Structure

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

HMDB0012534
     RDKit          3D
11R-HEPE
 53 52  0  0  0  0  0  0  0  0999 V2000
   -8.2389   -0.2556    3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9165   -0.7272    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174    0.4561    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    0.5377    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -0.4783    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -0.8602   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.7196   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.1894   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.0666   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.4787   -0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7984    1.5062    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.9712   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.5114   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.0497   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -0.0805   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.3772   -2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -0.1573   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -1.3199   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -0.9543   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    0.0404    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -0.6013    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -1.7528    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.1066    1.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0840   -1.0892    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6214    0.6274    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3030    0.0703    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -1.5163    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8600   -1.1465    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528    1.3052    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.4455   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    0.0288    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.3592    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -1.2571   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -1.0167   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    0.1235    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -0.3598   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -0.3088    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.2782    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.2226   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.8427   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.3682    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.5357    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.5434   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.9124   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    1.2562   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    0.2860   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -1.8439   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -2.0944   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.8774   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503   -0.5841   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    0.9616   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    0.3193    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.6698    2.2986 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  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
  9 36  1  0
 10 37  1  1
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 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 02251208062D          

 23 22  0  0  1  0            999 V2000
    8.3094  -10.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094  -11.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950  -11.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094  -12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0239  -14.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7384  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529  -14.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674  -13.7499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1674  -12.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818  -14.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818  -14.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5963  -15.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3108  -14.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0252  -15.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7398  -14.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7398  -14.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4542  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4542  -12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1687  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8832  -12.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1687  -11.6874    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012534

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1

> <INCHI_KEY>
IDEHSDHMEMMYIR-DJWFCICMSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57167495434685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoic acid

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720819929173768

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772002441711

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087135248988464

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.5861

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11R-hepe

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012534
     RDKit          3D
11R-HEPE
 53 52  0  0  0  0  0  0  0  0999 V2000
   -8.2389   -0.2556    3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9165   -0.7272    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174    0.4561    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    0.5377    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -0.4783    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -0.8602   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.7196   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.1894   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.0666   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.4787   -0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7984    1.5062    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.9712   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.5114   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.0497   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -0.0805   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.3772   -2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -0.1573   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -1.3199   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -0.9543   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    0.0404    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -0.6013    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -1.7528    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.1066    1.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0840   -1.0892    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6214    0.6274    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3030    0.0703    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -1.5163    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8600   -1.1465    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528    1.3052    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.4455   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    0.0288    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.3592    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -1.2571   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -1.0167   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    0.1235    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -0.3598   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -0.3088    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.2782    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.2226   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.8427   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.3682    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.5357    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.5434   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.9124   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    1.2562   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    0.2860   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -1.8439   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -2.0944   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.8774   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503   -0.5841   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    0.9616   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    0.3193    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.6698    2.2986 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  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
  9 36  1  0
 10 37  1  1
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 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                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      15.511 -19.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.511 -21.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.177 -21.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.177 -23.356   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.511 -24.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.511 -25.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.845 -26.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.178 -25.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.512 -26.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.846 -25.666   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.846 -24.126   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      22.179 -26.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.179 -27.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.513 -28.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.847 -27.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.180 -28.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.514 -27.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.514 -26.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.848 -25.666   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.848 -24.126   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.182 -23.356   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.515 -24.126   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      30.182 -21.816   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   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                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0012534
HETATM    1  C1  UNL     1      -8.239  -0.256   3.284  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.917  -0.727   1.858  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.517   0.456   1.068  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.341   0.538   0.514  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.272  -0.478   0.575  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.970  -0.860  -0.825  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.777  -0.720  -1.321  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.674  -0.189  -0.555  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.447  -0.067  -1.110  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.353   0.479  -0.292  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.798   1.506   0.547  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.747   0.971  -1.241  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.818   1.511  -0.421  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.037   1.050  -0.421  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.459  -0.080  -1.264  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.529   0.377  -2.156  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.694  -0.157  -2.239  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.198  -1.320  -1.486  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.423  -0.954  -0.679  1.00  0.00           C  
HETATM   20  C19 UNL     1       7.125   0.040   0.394  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.220  -0.601   1.382  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.624  -1.753   1.828  1.00  0.00           O  
HETATM   23  O3  UNL     1       5.037  -0.107   1.849  1.00  0.00           O  
HETATM   24  H1  UNL     1      -8.084  -1.089   3.996  1.00  0.00           H  
HETATM   25  H2  UNL     1      -7.621   0.627   3.537  1.00  0.00           H  
HETATM   26  H3  UNL     1      -9.303   0.070   3.266  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.182  -1.516   1.853  1.00  0.00           H  
HETATM   28  H5  UNL     1      -8.860  -1.146   1.410  1.00  0.00           H  
HETATM   29  H6  UNL     1      -8.253   1.305   0.950  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.108   1.446  -0.065  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.429   0.029   1.103  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.490  -1.359   1.191  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.815  -1.257  -1.400  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.613  -1.017  -2.384  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.764   0.124   0.450  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.274  -0.360  -2.121  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.032  -0.309   0.378  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.835   1.278   1.494  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.959   0.223  -1.977  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.298   1.843  -1.835  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.558   2.368   0.238  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.752   1.536   0.220  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.683  -0.543  -1.875  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.800  -0.912  -0.569  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.295   1.256  -2.793  1.00  0.00           H  
HETATM   46  H23 UNL     1       6.415   0.286  -2.954  1.00  0.00           H  
HETATM   47  H24 UNL     1       5.491  -1.844  -0.861  1.00  0.00           H  
HETATM   48  H25 UNL     1       6.532  -2.094  -2.254  1.00  0.00           H  
HETATM   49  H26 UNL     1       7.816  -1.877  -0.152  1.00  0.00           H  
HETATM   50  H27 UNL     1       8.250  -0.584  -1.309  1.00  0.00           H  
HETATM   51  H28 UNL     1       6.732   0.962  -0.029  1.00  0.00           H  
HETATM   52  H29 UNL     1       8.086   0.319   0.903  1.00  0.00           H  
HETATM   53  H30 UNL     1       4.323  -0.670   2.299  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    9   35
CONECT    9   10   36
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   39   40
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   43   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

HMDB0012534
     RDKit          3D
11R-HEPE
 53 52  0  0  0  0  0  0  0  0999 V2000
   -8.2389   -0.2556    3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9165   -0.7272    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174    0.4561    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    0.5377    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -0.4783    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -0.8602   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.7196   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.1894   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.0666   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.4787   -0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7984    1.5062    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.9712   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.5114   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.0497   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -0.0805   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.3772   -2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -0.1573   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -1.3199   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -0.9543   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    0.0404    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -0.6013    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -1.7528    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.1066    1.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0840   -1.0892    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6214    0.6274    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3030    0.0703    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -1.5163    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8600   -1.1465    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528    1.3052    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.4455   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    0.0288    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.3592    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -1.2571   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -1.0167   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    0.1235    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -0.3598   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -0.3088    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.2782    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.2226   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.8427   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.3682    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.5357    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.5434   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.9124   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    1.2562   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    0.2860   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -1.8439   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -2.0944   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.8774   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503   -0.5841   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    0.9616   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    0.3193    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.6698    2.2986 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  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
  9 36  1  0
 10 37  1  1
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 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
(11R)-Hydroxy-(5Z,8Z,12E,14Z,17Z)-eicosapentaenoic acid	ChEBI
(11R)-Hydroxy-(5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid	ChEBI
(5Z,8Z,11R,12E,14Z,17Z)-11-Hydroxyicosapentaenoic acid	ChEBI
11R-Hydroxy-5Z,8Z,12E,14Z,17Z-eicosapentaenoic acid	ChEBI
(11R)-Hydroxy-(5Z,8Z,12E,14Z,17Z)-eicosapentaenoate	Generator
(11R)-Hydroxy-(5Z,8Z,12E,14Z,17Z)-icosapentaenoate	Generator
(5Z,8Z,11R,12E,14Z,17Z)-11-Hydroxyicosapentaenoate	Generator
11R-Hydroxy-5Z,8Z,12E,14Z,17Z-eicosapentaenoate	Generator
11(R)-Hydroxyeicosa-5Z,8Z,12E,14Z,17Z-pentaenoate	HMDB
11(R)-Hydroxyeicosa-5Z,8Z,12E,14Z,17Z-pentaenoic acid	HMDB

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoic acid

Traditional Name

11R-hepe

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1

InChI Key

IDEHSDHMEMMYIR-DJWFCICMSA-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

Hydroxy/hydroperoxyeicosapentaenoic acids (LMFA03070005 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012534)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012534)

Source

Endogenous

Endogenous (HMDB: HMDB0012534)

Animal

Animal (HMDB: HMDB0012534)

Exogenous

Food

Food (HMDB: HMDB0012534)

Exogenous (HMDB: HMDB0012534)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012534)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012534)

Lipid metabolism pathway (HMDB: HMDB0012534)

Cellular process

Cell signaling (HMDB: HMDB0012534)

Biochemical process

Lipid transport (HMDB: HMDB0012534)

Role

Biological role

Energy source (HMDB: HMDB0012534)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012534)

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	0.0032 g/L	ALOGPS
logP	5.53	ALOGPS
logP	4.99	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.82	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	37.57 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]+	188.187	31661259
DarkChem	[M-H]-	189.867	31661259
DeepCCS	[M+H]+	186.303	30932474
DeepCCS	[M-H]-	183.945	30932474
DeepCCS	[M-2H]-	216.988	30932474
DeepCCS	[M+Na]+	192.396	30932474
AllCCS	[M+H]+	185.5	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
11R-HEPE	CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O	4304.6	Standard polar	33892256
11R-HEPE	CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O	2409.2	Standard non polar	33892256
11R-HEPE	CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O	2603.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11R-HEPE,1TMS,isomer #1	CC/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C	2770.1	Semi standard non polar	33892256
11R-HEPE,1TMS,isomer #2	CC/C=C\C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C	2642.4	Semi standard non polar	33892256
11R-HEPE,2TMS,isomer #1	CC/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2715.6	Semi standard non polar	33892256
11R-HEPE,1TBDMS,isomer #1	CC/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3011.3	Semi standard non polar	33892256
11R-HEPE,1TBDMS,isomer #2	CC/C=C\C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	2881.1	Semi standard non polar	33892256
11R-HEPE,2TBDMS,isomer #1	CC/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3194.9	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 - 11R-HEPE GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-4952000000-cd3454cc64672f196c44	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11R-HEPE GC-MS (2 TMS) - 70eV, Positive	splash10-00g1-9135200000-f174d03ce68e3fc5eb3f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11R-HEPE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11R-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 - 11R-HEPE 10V, Positive-QTOF	splash10-0udi-0149000000-318dc0e1ccc495f069e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 20V, Positive-QTOF	splash10-0pi0-5973000000-8056f87480f9d53ad5d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 40V, Positive-QTOF	splash10-0a4l-9730000000-2c7ee4f4a41fe1a2d5bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 10V, Negative-QTOF	splash10-014i-0059000000-92858f17a43771aacc45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 20V, Negative-QTOF	splash10-00r2-1293000000-c7d63c90b921bb316466	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 40V, Negative-QTOF	splash10-0abc-9730000000-060ffc1abb20c45f69ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 10V, Negative-QTOF	splash10-014i-0019000000-c475af61b990b381eca5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 20V, Negative-QTOF	splash10-014j-0495000000-cb11bb0be17fb2f6002a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 40V, Negative-QTOF	splash10-052e-9680000000-9f737f2d3c6c8180b634	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 10V, Positive-QTOF	splash10-0udi-1549000000-1fc955f463e50f781964	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 20V, Positive-QTOF	splash10-0fza-2921000000-e098d6a463a3d5636949	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11R-HEPE 40V, Positive-QTOF	splash10-014l-9410000000-89939f3bb975a49a29fe	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029114

KNApSAcK ID

Not Available

Chemspider ID

4446310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283188

PDB ID

Not Available

ChEBI ID

91264

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

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 ]
Serhan CN, Clish CB, Brannon J, Colgan SP, Chiang N, Gronert K: Novel functional sets of lipid-derived mediators with antiinflammatory actions generated from omega-3 fatty acids via cyclooxygenase 2-nonsteroidal antiinflammatory drugs and transcellular processing. J Exp Med. 2000 Oct 16;192(8):1197-204. [PubMed:11034610 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 11R-HEPE (HMDB0012534)

MOL for HMDB0012534 (11R-HEPE)

3D MOL for HMDB0012534 (11R-HEPE)

3D SDF for HMDB0012534 (11R-HEPE)

3D-SDF for HMDB0012534 (11R-HEPE)

PDB for HMDB0012534 (11R-HEPE)

3D PDB for HMDB0012534 (11R-HEPE)

SMILES for HMDB0012534 (11R-HEPE)

INCHI for HMDB0012534 (11R-HEPE)

Structure for HMDB0012534 (11R-HEPE)

3D Structure for HMDB0012534 (11R-HEPE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra