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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-15 09:55:15 UTC

Update Date

2021-09-14 15:46:39 UTC

HMDB ID

HMDB0010219

Secondary Accession Numbers

HMDB10219

Metabolite Identification

Common Name

8,15-DiHETE

Description

8,15-DiHETE is a double oxidation product of arachadonic acid. It is generated through the action of 15-lipoxygenase (PMID: 8334154 ). 8,15-DiHETE is also known as eosinophil chemotactic factor of anaphylaxis (ECF-A). In particular it is able to selectively attract eosinophils and neutrophils from mixed leukocyte populations.Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

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

HMDB0010219
     RDKit          3D
8,15-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.4391   -0.5464    2.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415   -1.2718    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071   -0.5535    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -0.4185    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392    0.3097   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    0.4900   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -0.7217    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.2661   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    1.1126   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    1.8739   -2.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.7265   -2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.7754   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.6446   -2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3146   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.2298   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -0.0159   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -1.0135    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -0.8099    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.5532    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    0.6579    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209   -0.2893    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730   -0.0734    2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    0.8738    2.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618   -0.9668    2.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -0.9553    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283   -0.7118    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042    0.5453    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4862   -1.3047    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457   -2.2864    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -1.1732   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    0.4383   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061   -1.3691    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286    0.2671    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -0.2950   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194    1.2678   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    1.1142    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.0692    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    2.0165   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.3866   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    2.6069   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.3633   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.1174   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.2957   -3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -1.3680   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.7484   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.0327   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.1431    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -2.0630    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -1.6617    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.3698    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    0.7162    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    0.4549   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    1.7199    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -0.1934    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -1.3337    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -1.0088    3.8928 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 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
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END


  Mrv0541 02241200332D          

 24 23  0  0  0  0            999 V2000
   27.3928   -8.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6783   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9639   -8.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1059  -11.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3914  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1045  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1045  -12.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2494   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1059  -10.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6769  -11.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8190  -11.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900  -12.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5349   -8.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8204   -9.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9624  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5334  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900  -13.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8204   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2480  -11.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755  -14.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1059   -8.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2480  -10.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755  -14.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9610  -13.6544    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  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010219

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+

> <INCHI_KEY>
NNPWRKSGORGTIM-RCDCWWQHSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.95128713849494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72082034747065

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676900974695755

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2910050885631987

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
102.98499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,15-DiHETE

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010219
     RDKit          3D
8,15-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.4391   -0.5464    2.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415   -1.2718    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071   -0.5535    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -0.4185    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392    0.3097   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    0.4900   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -0.7217    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.2661   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    1.1126   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    1.8739   -2.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.7265   -2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.7754   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.6446   -2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3146   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.2298   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -0.0159   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -1.0135    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -0.8099    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.5532    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    0.6579    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209   -0.2893    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730   -0.0734    2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    0.8738    2.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618   -0.9668    2.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -0.9553    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283   -0.7118    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042    0.5453    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4862   -1.3047    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457   -2.2864    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -1.1732   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    0.4383   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061   -1.3691    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286    0.2671    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -0.2950   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194    1.2678   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    1.1142    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.0692    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    2.0165   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.3866   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    2.6069   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.3633   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.1174   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.2957   -3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -1.3680   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.7484   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.0327   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.1431    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -2.0630    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -1.6617    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.3698    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    0.7162    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    0.4549   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    1.7199    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -0.1934    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -1.3337    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -1.0088    3.8928 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 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
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      51.133 -16.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.799 -17.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      48.466 -16.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.131 -20.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.797 -21.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.795 -21.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.795 -23.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.132 -17.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.131 -19.328   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.464 -20.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.129 -20.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.461 -23.948   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.798 -16.248   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.465 -18.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.130 -21.638   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.462 -21.638   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.461 -25.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.465 -17.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.796 -20.868   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.128 -26.258   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      43.131 -16.248   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.796 -19.328   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.128 -27.798   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      29.794 -25.488   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8    3   13                                                       
CONECT    9    4   14                                                       
CONECT   10    5   15                                                       
CONECT   11    6   16                                                       
CONECT   12    7   17                                                       
CONECT   13    8   18                                                       
CONECT   14    9   18                                                       
CONECT   15   10   19                                                       
CONECT   16   11   19                                                       
CONECT   17   12   20                                                       
CONECT   18   13   14   21                                                  
CONECT   19   15   16   22                                                  
CONECT   20   17   23   24                                                  
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0010219
HETATM    1  C1  UNL     1      -8.439  -0.546   2.523  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.442  -1.272   1.200  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.607  -0.554   0.162  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.166  -0.419   0.580  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.439   0.310  -0.525  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.961   0.490  -0.178  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.333  -0.722   0.006  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.266   1.266  -1.234  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.968   1.113  -1.530  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.311   1.874  -2.557  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.057   1.727  -2.843  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.783   0.775  -2.144  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.087   0.645  -2.465  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.987  -0.315  -1.779  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.240  -0.230  -2.382  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.148  -0.016  -0.297  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.052  -1.013   0.286  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.191  -0.810   0.879  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.743   0.553   1.045  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.084   0.658   0.349  1.00  0.00           C  
HETATM   21  C19 UNL     1       8.121  -0.289   0.858  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.473  -0.073   2.256  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.010   0.874   2.910  1.00  0.00           O  
HETATM   24  O4  UNL     1       9.362  -0.967   2.871  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.683  -0.955   3.215  1.00  0.00           H  
HETATM   26  H2  UNL     1      -9.428  -0.712   2.996  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.304   0.545   2.328  1.00  0.00           H  
HETATM   28  H4  UNL     1      -9.486  -1.305   0.828  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.046  -2.286   1.342  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.620  -1.173  -0.758  1.00  0.00           H  
HETATM   31  H7  UNL     1      -8.008   0.438  -0.079  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.706  -1.369   0.846  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.129   0.267   1.475  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.455  -0.295  -1.467  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.919   1.268  -0.756  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.952   1.114   0.754  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.394  -1.069   0.933  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.781   2.017  -1.837  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.427   0.387  -0.961  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.923   2.607  -3.108  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.347   2.363  -3.651  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.476   0.117  -1.349  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.439   1.296  -3.269  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.657  -1.368  -1.865  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.391   0.748  -2.569  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.427   1.033  -0.159  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.150  -0.143   0.211  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.719  -2.063   0.207  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.773  -1.662   1.274  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.082   1.370   0.752  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.923   0.716   2.152  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.961   0.455  -0.743  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.400   1.720   0.419  1.00  0.00           H  
HETATM   54  H30 UNL     1       9.081  -0.193   0.266  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.721  -1.334   0.686  1.00  0.00           H  
HETATM   56  H32 UNL     1       9.421  -1.009   3.893  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    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   41
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   23   24
CONECT   24   56
END

HMDB0010219
     RDKit          3D
8,15-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.4391   -0.5464    2.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415   -1.2718    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071   -0.5535    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -0.4185    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392    0.3097   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    0.4900   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -0.7217    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.2661   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    1.1126   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    1.8739   -2.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.7265   -2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.7754   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.6446   -2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3146   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.2298   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -0.0159   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -1.0135    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -0.8099    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.5532    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    0.6579    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209   -0.2893    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730   -0.0734    2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    0.8738    2.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618   -0.9668    2.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -0.9553    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283   -0.7118    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042    0.5453    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4862   -1.3047    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457   -2.2864    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -1.1732   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    0.4383   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061   -1.3691    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286    0.2671    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -0.2950   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194    1.2678   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    1.1142    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.0692    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    2.0165   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.3866   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    2.6069   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.3633   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.1174   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.2957   -3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -1.3680   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.7484   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.0327   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.1431    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -2.0630    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -1.6617    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.3698    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    0.7162    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    0.4549   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    1.7199    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -0.1934    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -1.3337    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -1.0088    3.8928 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 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
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8,15-Dihydroxy-5,9,11,13-eicosatetraenoate	HMDB
8,15-Dihydroxy-5,9,11,13-eicosatetraenoic acid	HMDB
8,15-Leukotriene b(4)	HMDB
8,15-Leukotriene b4	HMDB
8,15-LTB4	HMDB
8,15-Leukotriene b4, (R-(r,s-(e,e,e,Z)))-isomer	HMDB
8,15-Leukotriene b4, (S-(r,s-(e,e,Z,Z)))-isomer	HMDB
8,15-Leukotriene b4, (S-(r,r-(e,e,e,Z)))-isomer	HMDB
8,15-Leukotriene b4, (S-(r,r-(e,e,Z,Z)))-isomer	HMDB
8,15-Leukotriene b4, (S-(r,s-(e,e,e,Z)))-isomer	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid

Traditional Name

8,15-DiHETE

CAS Registry Number

77667-08-4

SMILES

CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+

InChI Key

NNPWRKSGORGTIM-RCDCWWQHSA-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21359215)

Cellular substructure

Membrane (HMDB: HMDB0010219)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	5.37	ALOGPS
logP	4.13	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	102.98 m³·mol⁻¹	ChemAxon
Polarizability	39.95 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]+	190.578	31661259
DarkChem	[M-H]-	192.792	31661259
DeepCCS	[M+H]+	195.969	30932474
DeepCCS	[M-H]-	193.611	30932474
DeepCCS	[M-2H]-	226.498	30932474
DeepCCS	[M+Na]+	202.063	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	193.3	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8,15-DiHETE	CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC(O)=O	4608.7	Standard polar	33892256
8,15-DiHETE	CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC(O)=O	2546.7	Standard non polar	33892256
8,15-DiHETE	CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC(O)=O	2803.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8,15-DiHETE,1TMS,isomer #1	CCCCCC(/C=C/C=C\C=C\C(O)C/C=C\CCCC(=O)O)O[Si](C)(C)C	2966.6	Semi standard non polar	33892256
8,15-DiHETE,1TMS,isomer #2	CCCCCC(O)/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O)O[Si](C)(C)C	2969.5	Semi standard non polar	33892256
8,15-DiHETE,1TMS,isomer #3	CCCCCC(O)/C=C/C=C\C=C\C(O)C/C=C\CCCC(=O)O[Si](C)(C)C	2877.9	Semi standard non polar	33892256
8,15-DiHETE,2TMS,isomer #1	CCCCCC(/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2986.7	Semi standard non polar	33892256
8,15-DiHETE,2TMS,isomer #2	CCCCCC(/C=C/C=C\C=C\C(O)C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2908.8	Semi standard non polar	33892256
8,15-DiHETE,2TMS,isomer #3	CCCCCC(O)/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2907.2	Semi standard non polar	33892256
8,15-DiHETE,3TMS,isomer #1	CCCCCC(/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2908.7	Semi standard non polar	33892256
8,15-DiHETE,1TBDMS,isomer #1	CCCCCC(/C=C/C=C\C=C\C(O)C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3213.0	Semi standard non polar	33892256
8,15-DiHETE,1TBDMS,isomer #2	CCCCCC(O)/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3219.4	Semi standard non polar	33892256
8,15-DiHETE,1TBDMS,isomer #3	CCCCCC(O)/C=C/C=C\C=C\C(O)C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3112.7	Semi standard non polar	33892256
8,15-DiHETE,2TBDMS,isomer #1	CCCCCC(/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3452.6	Semi standard non polar	33892256
8,15-DiHETE,2TBDMS,isomer #2	CCCCCC(/C=C/C=C\C=C\C(O)C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3402.1	Semi standard non polar	33892256
8,15-DiHETE,2TBDMS,isomer #3	CCCCCC(O)/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3402.4	Semi standard non polar	33892256
8,15-DiHETE,3TBDMS,isomer #1	CCCCCC(/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3653.0	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 - 8,15-DiHETE GC-MS (Non-derivatized) - 70eV, Positive	splash10-0699-4794000000-7aedb2f47661755bd948	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,15-DiHETE GC-MS (3 TMS) - 70eV, Positive	splash10-002r-9301430000-635c5e4046e519904988	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,15-DiHETE 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 - 8,15-DiHETE 10V, Positive-QTOF	splash10-0gb9-0019000000-a91475bd77255835c682	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 20V, Positive-QTOF	splash10-0v4i-5598000000-4f837ee66622bdeab1b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 40V, Positive-QTOF	splash10-060u-9230000000-b2dd3d0d363f29a90980	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 10V, Negative-QTOF	splash10-00kr-0029000000-d8e68d87d5e32a76be4d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 20V, Negative-QTOF	splash10-01bi-2269000000-76c6f194dbb7c09039c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 40V, Negative-QTOF	splash10-0a4l-9340000000-9679eeb69319004b2eff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 10V, Negative-QTOF	splash10-00kr-0019000000-c1394354d316f9ecc039	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 20V, Negative-QTOF	splash10-01bi-0498000000-09439f3170e511f2e317	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 40V, Negative-QTOF	splash10-0a4m-9671000000-5091f0b279d4adf08fe9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 10V, Positive-QTOF	splash10-0uxr-0119000000-6f22ca0acfa134abf8b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 20V, Positive-QTOF	splash10-0uxr-1749000000-07bc850b049d468a529b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-DiHETE 40V, Positive-QTOF	splash10-014i-9510000000-cc8eb1a145b2dd10fdea	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	<0.0001 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	<0.0001 uM	Adult (>18 years old)	Both	Normal	21359215	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

FDB027372

KNApSAcK ID

Not Available

Chemspider ID

35031963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480358

PDB ID

Not Available

ChEBI ID

88456

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

Kuhn H, Barnett J, Grunberger D, Baecker P, Chow J, Nguyen B, Bursztyn-Pettegrew H, Chan H, Sigal E: Overexpression, purification and characterization of human recombinant 15-lipoxygenase. Biochim Biophys Acta. 1993 Jul 21;1169(1):80-9. [PubMed:8334154 ]

Showing metabocard for 8,15-DiHETE (HMDB0010219)

MOL for HMDB0010219 (8,15-DiHETE)

3D MOL for HMDB0010219 (8,15-DiHETE)

3D SDF for HMDB0010219 (8,15-DiHETE)

3D-SDF for HMDB0010219 (8,15-DiHETE)

PDB for HMDB0010219 (8,15-DiHETE)

3D PDB for HMDB0010219 (8,15-DiHETE)

SMILES for HMDB0010219 (8,15-DiHETE)

INCHI for HMDB0010219 (8,15-DiHETE)

Structure for HMDB0010219 (8,15-DiHETE)

3D Structure for HMDB0010219 (8,15-DiHETE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra