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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-15 09:55:00 UTC

Update Date

2021-09-14 15:46:46 UTC

HMDB ID

HMDB0010204

Secondary Accession Numbers

HMDB10204

Metabolite Identification

Common Name

14,15-DiHETE

Description

14,15-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, 14,15-dihete is considered to be an eicosanoid. Based on a literature review a significant number of articles have been published on 14,15-DiHETE.

Structure

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

HMDB0010204
     RDKit          3D
14,15-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.7428   -1.4088    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611   -1.6284   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473   -0.4594   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    0.1616   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -0.2632    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -0.6748    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.0604    1.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    0.4584   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.5654    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.0696   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.4546   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.1218    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    1.3306   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.9544   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    1.5183   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    2.5220    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.3059    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.2497    1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.0384    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041   -0.3502    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -1.6587    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -1.6401   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.2844   -1.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -0.9121   -2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2237   -0.4769   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5992   -1.3941    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4421   -2.2431    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729   -2.1110    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429   -2.4241   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4162   -0.0821   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    1.0368   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -0.9111    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    0.7157    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -1.5461   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -0.7531    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.8252   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    1.1947    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    0.9276   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.7348   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.3740    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.3733    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.1932    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.6773   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    0.1756   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.1906   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    3.4215   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    3.0665    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    3.2018    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    1.3106    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -0.2747    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.8262    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595   -0.4545    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    0.4252    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937   -2.4836    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261   -1.9178   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -0.4057   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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
  5 33  1  0
  6 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
    9.4695   -3.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839   -4.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4695   -3.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550   -5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405   -5.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -5.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -6.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -6.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970   -7.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -8.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -8.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404   -8.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7549   -9.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693   -8.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548  -10.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838   -9.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694   -8.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983   -8.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128   -9.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128  -10.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3272  -10.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010204

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10-

> <INCHI_KEY>
BLWCDFIELVFRJY-QXBXTPPVSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.47435924021518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.840475008725377

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718401081815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1743023531818064

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
102.985

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010204
     RDKit          3D
14,15-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.7428   -1.4088    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611   -1.6284   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473   -0.4594   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    0.1616   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -0.2632    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -0.6748    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.0604    1.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    0.4584   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.5654    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.0696   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.4546   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.1218    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    1.3306   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.9544   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    1.5183   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    2.5220    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.3059    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.2497    1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.0384    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041   -0.3502    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -1.6587    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -1.6401   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.2844   -1.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -0.9121   -2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2237   -0.4769   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5992   -1.3941    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4421   -2.2431    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729   -2.1110    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429   -2.4241   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4162   -0.0821   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    1.0368   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -0.9111    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    0.7157    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -1.5461   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -0.7531    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.8252   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    1.1947    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    0.9276   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.7348   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.3740    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.3733    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.1932    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.6773   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    0.1756   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.1906   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    3.4215   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    3.0665    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    3.2018    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    1.3106    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -0.2747    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.8262    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595   -0.4545    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    0.4252    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937   -2.4836    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261   -1.9178   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -0.4057   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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
  5 33  1  0
  6 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      17.676  -7.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.343  -8.079   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.010  -8.079   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.676  -5.769   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.343  -9.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.009 -10.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.675  -9.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.341 -10.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.341 -11.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.008 -12.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.008 -14.239   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.341 -15.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.341 -16.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.675 -17.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.009 -16.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.342 -17.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.676 -16.549   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.342 -18.859   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.010 -17.319   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.676 -15.009   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.343 -16.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.677 -17.319   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.677 -18.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.011 -19.629   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   19   20                                                  
CONECT   18   16                                                            
CONECT   19   17   21                                                       
CONECT   20   17                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0010204
HETATM    1  C1  UNL     1      -8.743  -1.409   0.299  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.361  -1.628  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.847  -0.459  -1.021  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.745   0.162  -0.677  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.929  -0.263   0.473  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.513  -0.675   0.090  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.874  -1.060   1.263  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.776   0.458  -0.567  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.661   1.565   0.288  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.438   0.070  -1.173  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.543  -0.455  -0.141  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.606   0.122   0.148  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.158   1.331  -0.487  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.455   0.954  -1.111  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.564   1.518  -0.736  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.707   2.522   0.265  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.478   2.306   1.484  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.081   1.250   1.896  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.136  -0.038   1.221  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.604  -0.350   0.889  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.661  -1.659   0.171  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.886  -1.640  -1.087  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.827  -2.284  -1.165  1.00  0.00           O  
HETATM   24  O4  UNL     1       6.344  -0.912  -2.152  1.00  0.00           O  
HETATM   25  H1  UNL     1      -9.224  -0.477  -0.098  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.599  -1.394   1.394  1.00  0.00           H  
HETATM   27  H3  UNL     1      -9.442  -2.243   0.087  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.673  -2.111   0.396  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.543  -2.424  -1.092  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.416  -0.082  -1.902  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.451   1.037  -1.297  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.399  -0.911   1.201  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.754   0.716   1.056  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.548  -1.546  -0.595  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.386  -0.753   2.046  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.469   0.825  -1.380  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.476   1.195   1.194  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.112   0.928  -1.751  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.639  -0.735  -1.958  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.854  -1.374   0.387  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.191  -0.373   0.953  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.188   2.193   0.180  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.498   1.677  -1.338  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.449   0.176  -1.907  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.473   1.191  -1.289  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.212   3.421  -0.319  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.774   3.067   0.592  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.575   3.202   2.198  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.636   1.311   2.893  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.514  -0.275   0.400  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.952  -0.826   2.074  1.00  0.00           H  
HETATM   52  H28 UNL     1       7.160  -0.455   1.856  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.044   0.425   0.261  1.00  0.00           H  
HETATM   54  H30 UNL     1       6.294  -2.484   0.830  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.726  -1.918  -0.053  1.00  0.00           H  
HETATM   56  H32 UNL     1       7.224  -0.406  -2.153  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    4   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7    8   34
CONECT    7   35
CONECT    8    9   10   36
CONECT    9   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

HMDB0010204
     RDKit          3D
14,15-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.7428   -1.4088    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611   -1.6284   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473   -0.4594   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    0.1616   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -0.2632    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -0.6748    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.0604    1.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    0.4584   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.5654    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.0696   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.4546   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.1218    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    1.3306   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.9544   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    1.5183   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    2.5220    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.3059    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.2497    1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.0384    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041   -0.3502    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -1.6587    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -1.6401   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.2844   -1.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -0.9121   -2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2237   -0.4769   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5992   -1.3941    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4421   -2.2431    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729   -2.1110    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429   -2.4241   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4162   -0.0821   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    1.0368   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -0.9111    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    0.7157    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -1.5461   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -0.7531    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.8252   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    1.1947    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    0.9276   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.7348   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.3740    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.3733    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.1932    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.6773   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    0.1756   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.1906   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    3.4215   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    3.0665    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    3.2018    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    1.3106    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -0.2747    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.8262    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595   -0.4545    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    0.4252    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937   -2.4836    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261   -1.9178   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -0.4057   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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
  5 33  1  0
  6 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
(+/-)-14,15-dihydroxy-5Z,8Z,11Z,17Z-eicosatetraenoate	HMDB
(+/-)-14,15-dihydroxy-5Z,8Z,11Z,17Z-eicosatetraenoic acid	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

(5Z,8Z,11Z,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

Traditional Name

(5Z,8Z,11Z,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10-

InChI Key

BLWCDFIELVFRJY-QXBXTPPVSA-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 (LMFA03060077 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18953024)

Cellular substructure

Membrane (HMDB: HMDB0010204)

Source

Endogenous

Endogenous (HMDB: HMDB0010204)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	0.019 g/L	ALOGPS
logP	4.6	ALOGPS
logP	4.13	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-3.2	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	39.47 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]+	194.403	31661259
DarkChem	[M-H]-	191.503	31661259
DeepCCS	[M+H]+	188.012	30932474
DeepCCS	[M-H]-	185.654	30932474
DeepCCS	[M-2H]-	218.54	30932474
DeepCCS	[M+Na]+	194.105	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.24 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1831 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	33.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2970.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	220.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	815.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	530.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1556.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	621.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1613.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	536.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	389.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	319.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
14,15-DiHETE	CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O	4359.6	Standard polar	33892256
14,15-DiHETE	CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O	2399.0	Standard non polar	33892256
14,15-DiHETE	CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O	2653.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
14,15-DiHETE,1TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O	2850.1	Semi standard non polar	33892256
14,15-DiHETE,1TMS,isomer #2	CC/C=C\CC(O)C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C	2858.2	Semi standard non polar	33892256
14,15-DiHETE,1TMS,isomer #3	CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C	2720.8	Semi standard non polar	33892256
14,15-DiHETE,2TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C	2810.6	Semi standard non polar	33892256
14,15-DiHETE,2TMS,isomer #2	CC/C=C\CC(O[Si](C)(C)C)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C	2750.4	Semi standard non polar	33892256
14,15-DiHETE,2TMS,isomer #3	CC/C=C\CC(O)C(C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2749.2	Semi standard non polar	33892256
14,15-DiHETE,3TMS,isomer #1	CC/C=C\CC(O[Si](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	2732.0	Semi standard non polar	33892256
14,15-DiHETE,1TBDMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O	3095.0	Semi standard non polar	33892256
14,15-DiHETE,1TBDMS,isomer #2	CC/C=C\CC(O)C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3101.0	Semi standard non polar	33892256
14,15-DiHETE,1TBDMS,isomer #3	CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	2973.1	Semi standard non polar	33892256
14,15-DiHETE,2TBDMS,isomer #1	CC/C=C\CC(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(C)(C)C	3246.4	Semi standard non polar	33892256
14,15-DiHETE,2TBDMS,isomer #2	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3220.4	Semi standard non polar	33892256
14,15-DiHETE,2TBDMS,isomer #3	CC/C=C\CC(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	3223.0	Semi standard non polar	33892256
14,15-DiHETE,3TBDMS,isomer #1	CC/C=C\CC(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(C)(C)C)O[Si](C)(C)C(C)(C)C	3438.4	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 - 14,15-DiHETE GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-5292000000-1a5d2a3449b7c2479d14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14,15-DiHETE GC-MS (3 TMS) - 70eV, Positive	splash10-00ei-9353750000-f3915f7f7cc743caae49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14,15-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 - 14,15-DiHETE 10V, Positive-QTOF	splash10-014i-0019000000-f17c8f26be5ee166d85e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 20V, Positive-QTOF	splash10-014i-9753000000-11da2de5b123c5371b01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 40V, Positive-QTOF	splash10-0i0d-9620000000-f65192f272f88710db8b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 10V, Negative-QTOF	splash10-000i-0019000000-67b000f526cba4fe4f2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 20V, Negative-QTOF	splash10-014r-6397000000-f9bbf253731c8d0fc06a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 40V, Negative-QTOF	splash10-0a4j-9240000000-e3bed88a4754195e211a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 10V, Negative-QTOF	splash10-000i-0009000000-46e4c869b01aec5f1d13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 20V, Negative-QTOF	splash10-05n1-3496000000-3a7da59edde2f9c8c86f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 40V, Negative-QTOF	splash10-0002-9310000000-923a2a3679ae57e4edc5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 10V, Positive-QTOF	splash10-0gb9-1129000000-b0b230fc9f3090c1afac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 20V, Positive-QTOF	splash10-0gb9-9427000000-342fcf9861008b3e3d0b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,15-DiHETE 40V, Positive-QTOF	splash10-015c-9510000000-6a911de0cbde38da43ae	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	0.00196 +/- 0.00452 uM	Adult (>18 years old)	Not Specified	Normal	18953024	details
Blood	Detected and Quantified	0.000304 +/- 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

FDB027359

KNApSAcK ID

Not Available

Chemspider ID

17220802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061119

PDB ID

Not Available

ChEBI ID

88459

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

Not Available

Showing metabocard for 14,15-DiHETE (HMDB0010204)

MOL for HMDB0010204 (14,15-DiHETE)

3D MOL for HMDB0010204 (14,15-DiHETE)

3D SDF for HMDB0010204 (14,15-DiHETE)

3D-SDF for HMDB0010204 (14,15-DiHETE)

PDB for HMDB0010204 (14,15-DiHETE)

3D PDB for HMDB0010204 (14,15-DiHETE)

SMILES for HMDB0010204 (14,15-DiHETE)

INCHI for HMDB0010204 (14,15-DiHETE)

Structure for HMDB0010204 (14,15-DiHETE)

3D Structure for HMDB0010204 (14,15-DiHETE)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra