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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-15 09:55:07 UTC

Update Date

2021-09-14 15:44:19 UTC

HMDB ID

HMDB0010211

Secondary Accession Numbers

HMDB10211

Metabolite Identification

Common Name

17,18-DiHETE

Description

17,18-DiHETE 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. Thus, 17,18-dihete is considered to be an eicosanoid. Based on a literature review very few articles have been published on 17,18-DiHETE.

Structure

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

HMDB0010211
     RDKit          3D
17,18-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.8407    2.4216    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    2.4300   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    1.7422    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.8330   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    0.2863    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.2935   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -0.4547    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -1.8326    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -2.8404    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -2.6985   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -3.4853   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -3.0473   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.5678   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.5156   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -0.9780   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -0.3570   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.0604   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.4904   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.6800   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    1.3258    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    0.5612    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    1.2411    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0728    0.7981    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834    2.4035    2.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066    2.3614    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    3.3632    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003    1.6010    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249    1.8897   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104    3.4638   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    2.2501    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    1.2130   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    0.1356    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -1.0964   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    0.0383    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.2331    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.9679    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -3.8625    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -1.7388   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -3.3165   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -4.5680   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -3.7141   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -1.2184    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.9943   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.9719   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9785   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.9153   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.3021    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.6976   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    2.5424   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -0.3888   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    0.8350   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    1.3190    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    2.3489   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    0.4150   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804   -0.4490    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    3.0388    2.8999 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 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
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 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 02241200322D          

 24 23  0  0  0  0            999 V2000
    7.7138   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -6.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -6.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138   -5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -7.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -8.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -8.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -9.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704  -10.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848  -10.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993  -10.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138  -10.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283  -10.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138  -11.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428  -10.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283   -9.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572  -10.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010211

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-

> <INCHI_KEY>
XYDVGNAQQFWZEF-JPURVOHMSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12546078927414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.878908014214755

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840143251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1445740165922

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
102.98499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010211
     RDKit          3D
17,18-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.8407    2.4216    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    2.4300   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    1.7422    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.8330   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    0.2863    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.2935   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -0.4547    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -1.8326    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -2.8404    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -2.6985   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -3.4853   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -3.0473   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.5678   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.5156   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -0.9780   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -0.3570   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.0604   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.4904   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.6800   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    1.3258    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    0.5612    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    1.2411    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0728    0.7981    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834    2.4035    2.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066    2.3614    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    3.3632    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003    1.6010    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249    1.8897   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104    3.4638   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    2.2501    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    1.2130   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    0.1356    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -1.0964   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    0.0383    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.2331    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.9679    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -3.8625    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -1.7388   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -3.3165   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -4.5680   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -3.7141   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -1.2184    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.9943   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.9719   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9785   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.9153   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.3021    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.6976   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    2.5424   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -0.3888   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    0.8350   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    1.3190    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    2.3489   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    0.4150   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804   -0.4490    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    3.0388    2.8999 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 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
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 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      14.399 -11.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.066 -12.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.732 -11.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.398 -12.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.399 -10.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.398 -14.194   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.064 -14.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.064 -16.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.398 -17.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.398 -18.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.732 -19.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.065 -18.814   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.399 -19.584   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.733 -18.814   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.399 -21.124   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.067 -19.584   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.733 -17.274   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.400 -18.814   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.066  -9.574   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.066  -8.034   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.732  -7.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.732  -5.724   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.398  -4.954   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.066  -4.954   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    1   19                                                       
CONECT    6    4    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   15                                                  
CONECT   14   13   16   17                                                  
CONECT   15   13                                                            
CONECT   16   14   18                                                       
CONECT   17   14                                                            
CONECT   18   16                                                            
CONECT   19    5   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0010211
HETATM    1  C1  UNL     1      -6.841   2.422   1.051  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.787   2.430  -0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.516   1.742   0.394  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.637   1.833  -0.695  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.770   0.286   0.705  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.336  -0.294  -0.430  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.427  -0.455   0.900  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.797  -1.833   1.191  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.427  -2.840   0.464  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.597  -2.698  -0.726  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.368  -3.485  -0.520  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.151  -3.047  -0.515  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.095  -1.568  -0.743  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.931  -1.516  -1.964  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.108  -0.978  -1.973  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.778  -0.357  -0.833  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.067   1.060  -1.211  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.290   1.490  -1.249  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.461   0.680  -0.945  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.163   1.326   0.243  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.395   0.561   0.641  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.017   1.241   1.789  1.00  0.00           C  
HETATM   23  O3  UNL     1       9.073   0.798   2.318  1.00  0.00           O  
HETATM   24  O4  UNL     1       7.483   2.404   2.353  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.407   2.361   2.079  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.431   3.363   1.036  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.600   1.601   0.897  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.225   1.890  -0.900  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.610   3.464  -0.370  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.124   2.250   1.297  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.013   1.213  -1.387  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.337   0.136   1.620  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.827  -1.096  -0.121  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.938   0.038   1.787  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.876  -0.233   0.002  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.436  -1.968   2.103  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.755  -3.862   0.754  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.514  -1.739  -1.197  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.167  -3.316  -1.534  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.534  -4.568  -0.349  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.698  -3.714  -0.353  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.583  -1.218   0.164  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.829  -0.994  -0.844  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.485  -1.972  -2.886  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.677  -0.979  -2.927  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.627  -0.915  -0.445  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.063  -0.302   0.039  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.193   1.698  -1.449  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.471   2.542  -1.531  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.369  -0.389  -0.876  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.170   0.835  -1.840  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.475   1.319   1.105  1.00  0.00           H  
HETATM   53  H29 UNL     1       6.403   2.349  -0.050  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.102   0.415  -0.195  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.080  -0.449   0.971  1.00  0.00           H  
HETATM   56  H32 UNL     1       8.019   3.039   2.900  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5   30
CONECT    4   31
CONECT    5    6    7   32
CONECT    6   33
CONECT    7    8   34   35
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   38   39
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   42   43
CONECT   14   15   15   44
CONECT   15   16   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

HMDB0010211
     RDKit          3D
17,18-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.8407    2.4216    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    2.4300   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    1.7422    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.8330   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    0.2863    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.2935   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -0.4547    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -1.8326    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -2.8404    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -2.6985   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -3.4853   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -3.0473   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.5678   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.5156   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -0.9780   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -0.3570   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.0604   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.4904   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.6800   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    1.3258    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    0.5612    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    1.2411    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0728    0.7981    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834    2.4035    2.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066    2.3614    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    3.3632    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003    1.6010    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249    1.8897   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104    3.4638   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    2.2501    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    1.2130   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    0.1356    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -1.0964   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    0.0383    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.2331    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.9679    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -3.8625    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -1.7388   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -3.3165   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -4.5680   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -3.7141   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -1.2184    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.9943   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.9719   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9785   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.9153   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.3021    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.6976   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    2.5424   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -0.3888   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    0.8350   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    1.3190    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    2.3489   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    0.4150   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804   -0.4490    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    3.0388    2.8999 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 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
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 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
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyeicosa-5,8,11,14-tetraenoic acid	ChEBI
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyeicosatetraenoic acid	ChEBI
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyicosatetraenoic acid	ChEBI
17,18-Dihydroxyarachidonic acid	ChEBI
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyeicosa-5,8,11,14-tetraenoate	Generator
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyeicosatetraenoate	Generator
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyicosatetraenoate	Generator
17,18-Dihydroxyarachidonate	Generator
(+/-)-17,18-dihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoate	HMDB
(+/-)-17,18-dihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid	HMDB
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyicosa-5,8,11,14-tetraenoate	HMDB
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyicosa-5,8,11,14-tetraenoic acid	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid

Traditional Name

(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-

InChI Key

XYDVGNAQQFWZEF-JPURVOHMSA-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
Unsaturated fatty acid
Fatty acid
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy/hydroperoxyeicosatetraenoic acids (LMFA03060078 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18953024)

Cellular substructure

Membrane (HMDB: HMDB0010211)

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	0.017 g/L	ALOGPS
logP	4.69	ALOGPS
logP	4.13	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-3.1	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	38.13 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]+	195.407	31661259
DarkChem	[M-H]-	192.632	31661259
DeepCCS	[M+H]+	187.121	30932474
DeepCCS	[M-H]-	184.763	30932474
DeepCCS	[M-2H]-	217.649	30932474
DeepCCS	[M+Na]+	193.214	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17,18-DiHETE	CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O	4349.9	Standard polar	33892256
17,18-DiHETE	CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O	2358.5	Standard non polar	33892256
17,18-DiHETE	CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O	2671.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17,18-DiHETE,1TMS,isomer #1	CCC(O[Si](C)(C)C)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	2879.0	Semi standard non polar	33892256
17,18-DiHETE,1TMS,isomer #2	CCC(O)C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C	2883.7	Semi standard non polar	33892256
17,18-DiHETE,1TMS,isomer #3	CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C	2757.1	Semi standard non polar	33892256
17,18-DiHETE,2TMS,isomer #1	CCC(O[Si](C)(C)C)C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C	2830.4	Semi standard non polar	33892256
17,18-DiHETE,2TMS,isomer #2	CCC(O[Si](C)(C)C)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C	2767.7	Semi standard non polar	33892256
17,18-DiHETE,2TMS,isomer #3	CCC(O)C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2765.7	Semi standard non polar	33892256
17,18-DiHETE,3TMS,isomer #1	CCC(O[Si](C)(C)C)C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2763.2	Semi standard non polar	33892256
17,18-DiHETE,1TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	3127.8	Semi standard non polar	33892256
17,18-DiHETE,1TBDMS,isomer #2	CCC(O)C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3128.2	Semi standard non polar	33892256
17,18-DiHETE,1TBDMS,isomer #3	CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3007.4	Semi standard non polar	33892256
17,18-DiHETE,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3276.8	Semi standard non polar	33892256
17,18-DiHETE,2TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3231.7	Semi standard non polar	33892256
17,18-DiHETE,2TBDMS,isomer #3	CCC(O)C(C/C=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	3233.0	Semi standard non polar	33892256
17,18-DiHETE,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C(C/C=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	3460.8	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 - 17,18-DiHETE GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-6292000000-5f0b981c925703a2740d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17,18-DiHETE GC-MS (3 TMS) - 70eV, Positive	splash10-00a9-8532790000-bbf482bfbd3edb18704c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17,18-DiHETE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17,18-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 - 17,18-DiHETE 10V, Positive-QTOF	splash10-014i-0029000000-27850b0d43669974e7eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 20V, Positive-QTOF	splash10-0v00-2193000000-0204154388f9e0a34988	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 40V, Positive-QTOF	splash10-0f7c-9660000000-fe840458e9a4192e810c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 10V, Negative-QTOF	splash10-000i-0019000000-b165abe432e0ccfa7299	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 20V, Negative-QTOF	splash10-05n0-5097000000-a8b2b29f4e190a5e2dbf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 40V, Negative-QTOF	splash10-0a4i-9020000000-5e478e2b8d999403b825	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 10V, Negative-QTOF	splash10-000i-0019000000-e0e522de26ddbda6669d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 20V, Negative-QTOF	splash10-0a4i-7094000000-297fec69c51f83ebdbe4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 40V, Negative-QTOF	splash10-0a4i-9050000000-e155c2b14ce3f42165d2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 10V, Positive-QTOF	splash10-0gb9-1139000000-cb1cbef8f3bd0e046035	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 20V, Positive-QTOF	splash10-0gb9-3679000000-0d5e048f54efaf5f0d9b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,18-DiHETE 40V, Positive-QTOF	splash10-00kf-9710000000-37cc6e0a9b661407c0e5	2021-09-25	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	0.0144 +/- 0.0011 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.00208 +/- 0.00085 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.0167 +/- 0.00340 uM	Adult (>18 years old)	Not Specified	Normal	18953024	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

FDB027366

KNApSAcK ID

Not Available

Chemspider ID

17220803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061120

PDB ID

Not Available

ChEBI ID

88349

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

Psychogios N, Hau DD, Peng J, Guo AC, Mandal R, Bouatra S, Sinelnikov I, Krishnamurthy R, Eisner R, Gautam B, Young N, Xia J, Knox C, Dong E, Huang P, Hollander Z, Pedersen TL, Smith SR, Bamforth F, Greiner R, McManus B, Newman JW, Goodfriend T, Wishart DS: The human serum metabolome. PLoS One. 2011 Feb 16;6(2):e16957. doi: 10.1371/journal.pone.0016957. [PubMed:21359215 ]
Zhang X, Yang N, Ai D, Zhu Y: Systematic metabolomic analysis of eicosanoids after omega-3 polyunsaturated fatty acid supplementation by a highly specific liquid chromatography-tandem mass spectrometry-based method. J Proteome Res. 2015 Apr 3;14(4):1843-53. doi: 10.1021/pr501200u. Epub 2015 Mar 17. [PubMed:25736083 ]

Showing metabocard for 17,18-DiHETE (HMDB0010211)

MOL for HMDB0010211 (17,18-DiHETE)

3D MOL for HMDB0010211 (17,18-DiHETE)

3D SDF for HMDB0010211 (17,18-DiHETE)

3D-SDF for HMDB0010211 (17,18-DiHETE)

PDB for HMDB0010211 (17,18-DiHETE)

3D PDB for HMDB0010211 (17,18-DiHETE)

SMILES for HMDB0010211 (17,18-DiHETE)

INCHI for HMDB0010211 (17,18-DiHETE)

Structure for HMDB0010211 (17,18-DiHETE)

3D Structure for HMDB0010211 (17,18-DiHETE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra