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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:21:45 UTC

Update Date

2021-09-26 22:57:00 UTC

HMDB ID

HMDB0247355

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid

Description

5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid, also known as arachidonic acid 5-hydroperoxide or 5-HPETE, belongs to the class of organic compounds known as hydroperoxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroperoxyl group and four CC double bonds. Based on a literature review a significant number of articles have been published on 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroperoxyicosa-6,8,11,14-tetraenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247355
     RDKit          3D
5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.3868   -0.8636   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3029    0.6536   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.0432    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    0.4562   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    0.8671    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    0.3698    1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -0.4538    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.2040    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.0877    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.6116   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.0716    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.8716    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.3615    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.0078   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    1.4620   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.5910   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    1.5190   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231    0.8201   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326   -0.2478   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346   -0.9543   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424   -0.6854   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -1.9741    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.0030   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.2880   -2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0831   -1.2796   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4389   -1.2012   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764   -1.2701    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1874    1.0230   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1713    1.0664    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208    0.6243    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9629    2.1443    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    0.7249   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -0.6645   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.5880   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    2.0374    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    0.7958    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.6687    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.3016    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -0.9909    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -1.5070   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.6100   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.0582    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.9903    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -1.9632    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -1.0684   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    1.7255   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.5453   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -0.1630   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.3689   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    1.9818    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    1.5911   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    0.4109   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -0.9398   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    0.2547    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   -2.1548    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.5285   -2.3809 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 16 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 24 56  1  0
M  END

Structure #1
  Mrv0541 02241206112D          

 24 23  0  0  0  0            999 V2000
   -6.3197    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247355

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CC=CC(CCCC(O)=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)

> <INCHI_KEY>
JNUUNUQHXIOFDA-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94901629060249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.805695121333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712375181179874

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3904738868948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236807969194996

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
102.81969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247355
     RDKit          3D
5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.3868   -0.8636   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3029    0.6536   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.0432    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    0.4562   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    0.8671    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    0.3698    1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -0.4538    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.2040    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.0877    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.6116   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.0716    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.8716    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.3615    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.0078   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    1.4620   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.5910   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    1.5190   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231    0.8201   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326   -0.2478   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346   -0.9543   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424   -0.6854   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -1.9741    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.0030   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.2880   -2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0831   -1.2796   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4389   -1.2012   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764   -1.2701    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1874    1.0230   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1713    1.0664    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208    0.6243    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9629    2.1443    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    0.7249   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -0.6645   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.5880   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    2.0374    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    0.7958    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.6687    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.3016    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -0.9909    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -1.5070   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.6100   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.0582    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.9903    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -1.9632    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -1.0684   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    1.7255   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.5453   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -0.1630   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.3689   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    1.9818    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    1.5911   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    0.4109   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -0.9398   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    0.2547    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   -2.1548    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.5285   -2.3809 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 16 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.797  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.463  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.463  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.129   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.129   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.796   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.796   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.462   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.128   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.795   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.461   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.208   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.875  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.540  -1.540   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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15   17   18                                                       
CONECT   16   14   19                                                       
CONECT   17   15   19                                                       
CONECT   18   15   20                                                       
CONECT   19   16   17   24                                                  
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   24                                                            
CONECT   24   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0247355
HETATM    1  C1  UNL     1      -8.387  -0.864  -0.426  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.303   0.654  -0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.009   1.043   0.312  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.826   0.456  -0.410  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.540   0.867   0.319  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.564   0.370   1.674  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.805  -0.454   2.293  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.637  -1.204   1.864  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.239  -1.088   0.474  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.123  -0.612  -0.026  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.005  -0.072   0.785  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.217  -0.872   0.518  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.305  -0.362   0.034  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.498   1.008  -0.307  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.627   1.462  -0.794  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.803   0.591  -1.034  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.030   1.519  -0.933  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.323   0.820  -1.152  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.533  -0.248  -0.132  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.835  -0.954  -0.330  1.00  0.00           C  
HETATM   21  O1  UNL     1       9.642  -0.685  -1.232  1.00  0.00           O  
HETATM   22  O2  UNL     1       9.129  -1.974   0.573  1.00  0.00           O  
HETATM   23  O3  UNL     1       4.768   0.003  -2.291  1.00  0.00           O  
HETATM   24  O4  UNL     1       4.908  -1.288  -2.159  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.083  -1.280  -1.409  1.00  0.00           H  
HETATM   26  H2  UNL     1      -9.439  -1.201  -0.250  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.776  -1.270   0.414  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.187   1.023  -1.463  1.00  0.00           H  
HETATM   29  H5  UNL     1      -9.171   1.066   0.095  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.121   0.624   1.333  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.963   2.144   0.331  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.803   0.725  -1.474  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.862  -0.665  -0.309  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.701   0.588  -0.291  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.585   2.037   0.339  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.409   0.796   2.317  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.069  -0.669   3.414  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.860  -2.302   2.126  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.773  -0.991   2.553  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.991  -1.507  -0.258  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.008  -0.610  -1.137  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.252  -0.058   1.868  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.129   0.990   0.518  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.203  -1.963   0.740  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.142  -1.068  -0.120  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.702   1.726  -0.170  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.686   2.545  -1.032  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.877  -0.163  -0.261  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.874   2.369  -1.654  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.950   1.982   0.071  1.00  0.00           H  
HETATM   51  H27 UNL     1       8.145   1.591  -1.090  1.00  0.00           H  
HETATM   52  H28 UNL     1       7.423   0.411  -2.190  1.00  0.00           H  
HETATM   53  H29 UNL     1       6.694  -0.940  -0.111  1.00  0.00           H  
HETATM   54  H30 UNL     1       7.604   0.255   0.874  1.00  0.00           H  
HETATM   55  H31 UNL     1       8.595  -2.155   1.406  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.838  -1.529  -2.381  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9   38   39
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   42   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   47
CONECT   16   17   23   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   21   22
CONECT   22   55
CONECT   23   24
CONECT   24   56
END

HMDB0247355
     RDKit          3D
5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.3868   -0.8636   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3029    0.6536   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.0432    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    0.4562   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    0.8671    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    0.3698    1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -0.4538    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.2040    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.0877    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.6116   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.0716    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.8716    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.3615    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.0078   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    1.4620   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.5910   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    1.5190   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231    0.8201   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326   -0.2478   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346   -0.9543   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424   -0.6854   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -1.9741    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.0030   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.2880   -2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0831   -1.2796   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4389   -1.2012   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764   -1.2701    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1874    1.0230   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1713    1.0664    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208    0.6243    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9629    2.1443    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    0.7249   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -0.6645   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.5880   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    2.0374    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    0.7958    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.6687    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.3016    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -0.9909    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -1.5070   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.6100   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.0582    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.9903    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -1.9632    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -1.0684   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    1.7255   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.5453   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -0.1630   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.3689   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    1.9818    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    1.5911   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    0.4109   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -0.9398   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    0.2547    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   -2.1548    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.5285   -2.3809 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 16 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroperoxyicosa-6,8,11,14-tetraenoate	Generator
Arachidonic acid 5-hydroperoxide	HMDB
5-Hydroperoxy-6,8,11,14-eicosatetraenoic acid	HMDB
cis,trans-5-Hydroperoxy-6,8,11,14-eicosatetraenoic acid	HMDB
5-HPETE	HMDB
6,8,11,14-Eicosatetraenoic acid 5-hydroperoxide	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

Traditional Name

5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CC=CC(CCCC(O)=O)OO

InChI Identifier

InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)

InChI Key

JNUUNUQHXIOFDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroperoxyeicosatetraenoic acids

Alternative Parents

Substituents

Hydroperoxyeicosatetraenoic acid
Long-chain fatty acid
Hydroperoxy fatty acid
Fatty acid
Unsaturated fatty acid
Allylic hydroperoxide
Hydroperoxide
Carboxylic acid derivative
Alkyl hydroperoxide
Carboxylic acid
Peroxol
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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: 31557052)

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
logP	5.92	ALOGPS
logP	5.81	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	102.82 m³·mol⁻¹	ChemAxon
Polarizability	39.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.995	30932474
DeepCCS	[M-H]-	178.445	30932474
DeepCCS	[M-2H]-	211.735	30932474
DeepCCS	[M+Na]+	188.145	30932474
AllCCS	[M+H]+	190.6	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	193.2	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	192.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid	CCCCCC=CCC=CCC=CC=CC(CCCC(O)=O)OO	4171.0	Standard polar	33892256
5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid	CCCCCC=CCC=CCC=CC=CC(CCCC(O)=O)OO	2396.9	Standard non polar	33892256
5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid	CCCCCC=CCC=CCC=CC=CC(CCCC(O)=O)OO	2644.7	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 - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufv-7293000000-1f097659cf0dcff9bef9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid 10V, Positive-QTOF	splash10-000i-0269000000-a8c809404eb0bb6948f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid 20V, Positive-QTOF	splash10-00li-6924000000-769a1698f7fc3038abd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid 40V, Positive-QTOF	splash10-05nf-9300000000-13e0c97d67ef1cdf5fc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid 10V, Negative-QTOF	splash10-000i-0009000000-4313d8567d98daeec5be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid 20V, Negative-QTOF	splash10-0k9i-2069000000-0a16ba6f559a24e9e4be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid 40V, Negative-QTOF	splash10-052f-9330000000-a6266812ce67a6e4e4f6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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 but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

FDB027913

KNApSAcK ID

Not Available

Chemspider ID

1707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Arachidonic acid 5-hydroperoxide

METLIN ID

Not Available

PubChem Compound

1772

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid (HMDB0247355)

MOL for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

3D MOL for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

3D SDF for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

3D-SDF for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

PDB for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

3D PDB for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

SMILES for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

INCHI for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

Structure for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

3D Structure for HMDB0247355 (5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra