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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:19:06 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062431

Secondary Accession Numbers

HMDB62431

Metabolite Identification

Common Name

7-HETE

Description

(5Z,8Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds (5Z,8Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303211707192D          

 31 30  0  0  0  0            999 V2000
    2.6664    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.3645    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 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END

HMDB0062431
     RDKit          3D
7-HETE
 55 54  0  0  0  0  0  0  0  0999 V2000
   -6.6457    1.4015   -2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6331    0.0845   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    0.2243    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.8252    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.9153    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.4962    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.8775    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.4759    3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.3355    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.8211    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -1.6869    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.6608   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -1.2242   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.7351   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.3915    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.7695   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.5646   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -0.3345   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -0.6421   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.6136   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758    1.3278   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    0.9068   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427    2.5397   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    1.6433   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    1.3152   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    2.2269   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305   -0.3824   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830   -0.5623   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -0.7943    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    0.8247    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.1775   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    1.8308   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.6561    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.0217    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    2.5362    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.4465    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.5247    4.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.0023    3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -2.3700    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    0.2134    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.2720    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -2.7385    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   -2.0261   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -1.2557   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.3206   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.4249    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -2.7104    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.3673    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    0.0594    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.4683   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -1.1710   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409   -1.3271   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    0.3024   -3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    1.2981   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578    2.9029   -1.1482 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  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 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
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END


  Mrv1652303211707192D          

 31 30  0  0  0  0            999 V2000
    2.6664    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.3645    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 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062431

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/b7-6-,10-9?,16-13-,17-14-

> <INCHI_KEY>
RXLAEFPIBOZBTL-QVHNZMLNSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.091170413214286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.512267204

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.982101060256337

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.583977165582155

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9318291490468735

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.3155

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062431
     RDKit          3D
7-HETE
 55 54  0  0  0  0  0  0  0  0999 V2000
   -6.6457    1.4015   -2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6331    0.0845   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    0.2243    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.8252    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.9153    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.4962    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.8775    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.4759    3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.3355    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.8211    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -1.6869    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.6608   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -1.2242   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.7351   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.3915    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.7695   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.5646   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -0.3345   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -0.6421   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.6136   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758    1.3278   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    0.9068   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427    2.5397   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    1.6433   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    1.3152   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    2.2269   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305   -0.3824   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830   -0.5623   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -0.7943    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    0.8247    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.1775   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    1.8308   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.6561    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.0217    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    2.5362    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.4465    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.5247    4.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.0023    3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -2.3700    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    0.2134    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.2720    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -2.7385    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   -2.0261   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -1.2557   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.3206   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.4249    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -2.7104    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.3673    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    0.0594    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.4683   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -1.1710   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409   -1.3271   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    0.3024   -3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    1.2981   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578    2.9029   -1.1482 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  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 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
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0       4.977   9.034   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.644   8.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   9.034   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       2.310  10.574   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       0.976   8.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.976   6.724   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       2.310   5.954   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -0.357   5.954   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -1.691   5.184   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -1.691   6.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.025   5.954   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -4.358   6.724   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      -3.025   4.414   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -4.358   3.644   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.357   4.414   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -3.025   1.334   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -0.357  -0.206   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0062431
HETATM    1  C1  UNL     1      -6.646   1.402  -2.083  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.633   0.085  -1.369  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.265   0.224   0.093  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.898   0.825   0.272  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.644   0.915   1.788  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.322   1.496   2.053  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.361   0.877   2.702  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.501  -0.476   3.238  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.437  -1.336   2.586  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.603  -0.821   1.705  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.433  -1.687   1.078  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.176  -1.661  -0.382  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.080  -1.224  -1.227  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.396  -0.735  -0.796  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.272   0.392   0.040  1.00  0.00           O  
HETATM   16  C15 UNL     1       3.276  -1.769  -0.223  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.581  -1.565  -0.185  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.257  -0.335  -0.690  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.238  -0.642  -1.780  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.890   0.614  -2.279  1.00  0.00           C  
HETATM   21  C20 UNL     1       7.676   1.328  -1.268  1.00  0.00           C  
HETATM   22  O2  UNL     1       7.862   0.907  -0.117  1.00  0.00           O  
HETATM   23  O3  UNL     1       8.243   2.540  -1.613  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.672   1.643  -2.541  1.00  0.00           H  
HETATM   25  H2  UNL     1      -7.368   1.315  -2.941  1.00  0.00           H  
HETATM   26  H3  UNL     1      -7.040   2.227  -1.454  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.631  -0.382  -1.479  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.883  -0.562  -1.886  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.281  -0.794   0.529  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.058   0.825   0.581  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.136   0.177  -0.201  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.799   1.831  -0.129  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.400   1.656   2.219  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.890  -0.022   2.293  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.133   2.536   1.672  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.403   1.447   2.831  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.317  -0.525   4.340  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.438  -1.002   3.017  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.394  -2.370   2.871  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.635   0.213   1.409  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.400  -1.272   1.383  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.293  -2.738   1.423  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.814  -2.026  -0.733  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.768  -1.256  -2.291  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.877  -0.321  -1.731  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.940   0.425   0.756  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.839  -2.710   0.166  1.00  0.00           H  
HETATM   48  H25 UNL     1       5.174  -2.367   0.251  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.818   0.059   0.181  1.00  0.00           H  
HETATM   50  H27 UNL     1       4.564   0.468  -0.974  1.00  0.00           H  
HETATM   51  H28 UNL     1       5.780  -1.171  -2.640  1.00  0.00           H  
HETATM   52  H29 UNL     1       7.041  -1.327  -1.417  1.00  0.00           H  
HETATM   53  H30 UNL     1       7.542   0.302  -3.134  1.00  0.00           H  
HETATM   54  H31 UNL     1       6.128   1.298  -2.768  1.00  0.00           H  
HETATM   55  H32 UNL     1       9.058   2.903  -1.148  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   41   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   16   45
CONECT   15   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   22   23
CONECT   23   55
END

HMDB0062431
     RDKit          3D
7-HETE
 55 54  0  0  0  0  0  0  0  0999 V2000
   -6.6457    1.4015   -2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6331    0.0845   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    0.2243    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.8252    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.9153    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.4962    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.8775    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.4759    3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.3355    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.8211    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -1.6869    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.6608   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -1.2242   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.7351   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.3915    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.7695   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.5646   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -0.3345   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -0.6421   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.6136   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758    1.3278   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    0.9068   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427    2.5397   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    1.6433   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    1.3152   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    2.2269   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305   -0.3824   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830   -0.5623   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -0.7943    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    0.8247    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.1775   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    1.8308   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.6561    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.0217    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    2.5362    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.4465    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.5247    4.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.0023    3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -2.3700    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    0.2134    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.2720    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -2.7385    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   -2.0261   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -1.2557   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.3206   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.4249    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -2.7104    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.3673    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    0.0594    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.4683   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -1.1710   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409   -1.3271   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    0.3024   -3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    1.2981   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578    2.9029   -1.1482 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  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 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
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z,8Z,14Z)-7-Hydroxyicosa-5,8,11,14-tetraenoate	Generator
7-Hydroxyeicosatetraenoic acid	HMDB

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.473

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

(5Z,8Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid

Traditional Name

(5Z,8Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/b7-6-,10-9?,16-13-,17-14-

InChI Key

RXLAEFPIBOZBTL-QVHNZMLNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatetraenoic acids

Alternative Parents

Substituents

Hydroxyeicosatetraenoic 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

Not Available

Not Available

Not Available

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	0.0015 g/l	ALOGPS
LogP	5.86	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.86	ALOGPS
logP	5.51	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-1.9	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	14	ChemAxon
Refractivity	101.32 m³·mol⁻¹	ChemAxon
Polarizability	39.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	186.937	31661259
DarkChem	[M-H]-	187.056	31661259
DeepCCS	[M+H]+	198.203	30932474
DeepCCS	[M-H]-	195.851	30932474
DeepCCS	[M-2H]-	229.09	30932474
DeepCCS	[M+Na]+	204.116	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.5	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-HETE	[H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C(O)C(\[H])=C(\[H])CCCC(O)=O	4074.7	Standard polar	33892256
7-HETE	[H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C(O)C(\[H])=C(\[H])CCCC(O)=O	2320.6	Standard non polar	33892256
7-HETE	[H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C(O)C(\[H])=C(\[H])CCCC(O)=O	2574.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-HETE,1TMS,isomer #1	CCCCC/C=C\CC=CC/C=C\C(/C=C\CCCC(=O)O)O[Si](C)(C)C	2687.6	Semi standard non polar	33892256
7-HETE,1TMS,isomer #2	CCCCC/C=C\CC=CC/C=C\C(O)/C=C\CCCC(=O)O[Si](C)(C)C	2553.0	Semi standard non polar	33892256
7-HETE,2TMS,isomer #1	CCCCC/C=C\CC=CC/C=C\C(/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2618.6	Semi standard non polar	33892256
7-HETE,1TBDMS,isomer #1	CCCCC/C=C\CC=CC/C=C\C(/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	2922.4	Semi standard non polar	33892256
7-HETE,1TBDMS,isomer #2	CCCCC/C=C\CC=CC/C=C\C(O)/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	2805.4	Semi standard non polar	33892256
7-HETE,2TBDMS,isomer #1	CCCCC/C=C\CC=CC/C=C\C(/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3104.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-HETE GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufv-5592000000-3ba0d507825baac5e6b3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-HETE GC-MS (2 TMS) - 70eV, Positive	splash10-004r-9215300000-539659b7ed2098cdd8c4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-HETE 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 - 7-HETE 10V, Positive-QTOF	splash10-0udi-0149000000-029cb8295c8c841f2c27	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 20V, Positive-QTOF	splash10-0np0-7894000000-ca3f274085a2b398605c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 40V, Positive-QTOF	splash10-0fr6-9630000000-09e2f37bdbeee36d9988	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 10V, Negative-QTOF	splash10-014i-0019000000-c50980e78e0fd0695dac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 20V, Negative-QTOF	splash10-0v00-1159000000-4886860b627f1ffaec53	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 40V, Negative-QTOF	splash10-0a4l-9350000000-8497ca665ab436951c12	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 10V, Negative-QTOF	splash10-0gb9-0009000000-31916bcef56842a099b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 20V, Negative-QTOF	splash10-0uxr-1159000000-f611857c2a7dd3d3c6e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 40V, Negative-QTOF	splash10-00kg-9551000000-cb47616aa321bca99668	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 10V, Positive-QTOF	splash10-0udi-2539000000-bd1475b4d55d54b812bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 20V, Positive-QTOF	splash10-0uyj-9812000000-6cb28bb815133f1a282f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-HETE 40V, Positive-QTOF	splash10-053u-9500000000-a15a4244148bed6edc87	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 7-HETE (HMDB0062431)

MOL for HMDB0062431 (7-HETE)

3D MOL for HMDB0062431 (7-HETE)

3D SDF for HMDB0062431 (7-HETE)

3D-SDF for HMDB0062431 (7-HETE)

PDB for HMDB0062431 (7-HETE)

3D PDB for HMDB0062431 (7-HETE)

SMILES for HMDB0062431 (7-HETE)

INCHI for HMDB0062431 (7-HETE)

Structure for HMDB0062431 (7-HETE)

3D Structure for HMDB0062431 (7-HETE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra