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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:55:20 UTC

Update Date

2021-09-26 23:03:37 UTC

HMDB ID

HMDB0251557

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester

Description

2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester, also known as DH-ethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,6,8,10,12-docosahexaenoic acid, ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112110552D          

 26 25  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0251557
     RDKit          3D
2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.2252    2.3463   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    1.0233   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    1.1983   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    2.1048   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.5874    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.2726    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.2355   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    1.2860    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.1554   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    1.0892   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.0195   -2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.5150   -3.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.7129   -3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.2864   -2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -3.2319   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -4.4314   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -4.3449    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -4.3847    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -3.1623    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -2.5443    3.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -1.8608    4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -0.4155    4.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    0.1678    5.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.3348    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.7553    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.4421    3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003    2.2096   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    3.1860   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161    2.5658   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    0.4934   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0906    0.3676   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.6135   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    0.1663   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256    3.1149   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    2.2856   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    2.3712    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    1.4987    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.0403    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.4822   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.7305   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    0.5359   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.0192    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    2.3160   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.1678    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    1.9974   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    1.9096   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.7370   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    0.0720   -4.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -2.1675   -4.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.3073   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7877   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -5.3216   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -2.9993    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -5.3071    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -2.3721    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2964    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -2.3583    5.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.0998    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    2.0021    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.5430    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    1.8603    4.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    3.4225    4.2865 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END


  Mrv1652309112110552D          

 26 25  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251557

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3

> <INCHI_KEY>
TYLNXKAVUJJPMU-UHFFFAOYSA-N

> <FORMULA>
C24H36O2

> <MOLECULAR_WEIGHT>
356.55

> <EXACT_MASS>
356.271530399

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.302521979585265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl docosa-2,4,6,8,10,12-hexaenoate

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
7.848245318

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805580889340406

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
120.8836

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl docosa-2,4,6,8,10,12-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251557
     RDKit          3D
2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.2252    2.3463   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    1.0233   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    1.1983   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    2.1048   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.5874    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.2726    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.2355   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    1.2860    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.1554   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    1.0892   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.0195   -2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.5150   -3.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.7129   -3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.2864   -2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -3.2319   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -4.4314   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -4.3449    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -4.3847    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -3.1623    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -2.5443    3.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -1.8608    4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -0.4155    4.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    0.1678    5.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.3348    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.7553    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.4421    3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003    2.2096   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    3.1860   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161    2.5658   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    0.4934   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0906    0.3676   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.6135   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    0.1663   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256    3.1149   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    2.2856   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    2.3712    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    1.4987    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.0403    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.4822   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.7305   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    0.5359   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.0192    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    2.3160   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.1678    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    1.9974   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    1.9096   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.7370   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    0.0720   -4.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -2.1675   -4.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.3073   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7877   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -5.3216   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -2.9993    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -5.3071    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -2.3721    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2964    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -2.3583    5.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.0998    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    2.0021    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.5430    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    1.8603    4.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    3.4225    4.2865 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.600   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.268   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.602   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.935   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.269   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.603   4.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.936   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.270   4.771   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      33.604   4.001   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      32.270   6.311   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      33.604   7.081   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.604   8.621   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0251557
HETATM    1  C1  UNL     1      -7.225   2.346  -1.492  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.500   1.023  -1.606  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.122   1.198  -2.187  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.249   2.105  -1.355  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.992   1.587   0.031  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.314   0.273   0.111  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.935   0.236  -0.504  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.020   1.286   0.106  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.369   1.155  -0.322  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.491   1.089  -1.867  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.063  -0.020  -2.284  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.383  -0.515  -3.605  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.028  -1.713  -3.666  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.345  -2.286  -2.405  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.747  -3.232  -1.764  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.235  -4.431  -1.170  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.514  -4.345   0.116  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.837  -4.385   1.465  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.911  -3.162   2.059  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.126  -2.544   3.241  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.335  -1.861   4.330  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.490  -0.416   4.255  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.739   0.168   5.378  1.00  0.00           O  
HETATM   24  O2  UNL     1       4.401   0.335   3.143  1.00  0.00           O  
HETATM   25  C23 UNL     1       4.553   1.755   3.141  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.499   2.442   3.958  1.00  0.00           C  
HETATM   27  H1  UNL     1      -8.300   2.210  -1.729  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.822   3.186  -2.020  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.216   2.566  -0.362  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.447   0.493  -0.605  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.091   0.368  -2.269  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.236   1.613  -3.209  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.671   0.166  -2.191  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.726   3.115  -1.212  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.303   2.286  -1.908  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.479   2.371   0.663  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.007   1.499   0.536  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.244  -0.040   1.186  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.995  -0.482  -0.357  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.466  -0.731  -0.484  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.081   0.536  -1.587  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.012   1.019   1.235  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.370   2.316  -0.027  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.848   0.168   0.018  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.989   1.997  -0.023  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.112   1.910  -2.392  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.232  -0.737  -1.415  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.176   0.072  -4.421  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.241  -2.167  -4.636  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.437  -1.307  -1.603  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.134  -2.788  -0.558  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.395  -5.322  -1.714  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.361  -2.999   0.087  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.022  -5.307   2.038  1.00  0.00           H  
HETATM   55  H29 UNL     1       3.750  -2.372   1.185  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.800  -1.296   2.650  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.387  -2.358   5.270  1.00  0.00           H  
HETATM   58  H32 UNL     1       4.533   2.100   2.095  1.00  0.00           H  
HETATM   59  H33 UNL     1       5.588   2.002   3.530  1.00  0.00           H  
HETATM   60  H34 UNL     1       2.608   2.543   3.314  1.00  0.00           H  
HETATM   61  H35 UNL     1       3.229   1.860   4.875  1.00  0.00           H  
HETATM   62  H36 UNL     1       3.916   3.422   4.287  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   11   46
CONECT   11   12   47
CONECT   12   13   13   48
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   51
CONECT   16   17   17   52
CONECT   17   18   53
CONECT   18   19   19   54
CONECT   19   20   55
CONECT   20   21   21   56
CONECT   21   22   57
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   58   59
CONECT   26   60   61   62
END

HMDB0251557
     RDKit          3D
2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.2252    2.3463   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    1.0233   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    1.1983   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    2.1048   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.5874    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.2726    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.2355   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    1.2860    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.1554   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    1.0892   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.0195   -2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.5150   -3.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.7129   -3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.2864   -2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -3.2319   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -4.4314   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -4.3449    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -4.3847    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -3.1623    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -2.5443    3.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -1.8608    4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -0.4155    4.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    0.1678    5.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.3348    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.7553    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.4421    3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003    2.2096   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    3.1860   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161    2.5658   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    0.4934   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0906    0.3676   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.6135   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    0.1663   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256    3.1149   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    2.2856   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    2.3712    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    1.4987    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.0403    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.4822   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.7305   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    0.5359   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.0192    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    2.3160   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.1678    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    1.9974   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    1.9096   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.7370   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    0.0720   -4.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -2.1675   -4.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.3073   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7877   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -5.3216   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -2.9993    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -5.3071    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -2.3721    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2964    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -2.3583    5.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.0998    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    2.0021    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.5430    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    1.8603    4.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    3.4225    4.2865 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4,6,8,10,12-Docosahexaenoate, ethyl ester	Generator
(all-Z)-Isomer, no locants for unsaturation OF 4,7,10,13,16,19-docosahexaenoic acid ethyl ester	HMDB
4,7,10,13,16,19-Docosahexaenoic acid ethyl ester	HMDB
4,7,10,13,16,19-Docosahexaenoic acid ethyl ester, (all-Z)-isomer	HMDB
DH-Ethyl ester	HMDB
Docosahexaenoic acid ethyl ester	HMDB

Chemical Formula

C₂₄H₃₆O₂

Average Molecular Weight

356.55

Monoisotopic Molecular Weight

356.271530399

IUPAC Name

ethyl docosa-2,4,6,8,10,12-hexaenoate

Traditional Name

ethyl docosa-2,4,6,8,10,12-hexaenoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC

InChI Identifier

InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3

InChI Key

TYLNXKAVUJJPMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.61	ALOGPS
logP	7.85	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	120.88 m³·mol⁻¹	ChemAxon
Polarizability	47.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.919	30932474
DeepCCS	[M-H]-	184.368	30932474
DeepCCS	[M-2H]-	217.571	30932474
DeepCCS	[M+Na]+	193.961	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	200.1	32859911
AllCCS	[M+Na]+	200.8	32859911
AllCCS	[M-H]-	195.6	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC	3874.8	Standard polar	33892256
2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC	2773.3	Standard non polar	33892256
2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC	2993.2	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 - 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ea-9365000000-1f585067eb5c3062d823	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester 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 - 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester 10V, Positive-QTOF	splash10-0bt9-0049000000-4cae2c1234c2c138efb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester 20V, Positive-QTOF	splash10-0cdi-5189000000-beb020ba1ff2a17423bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester 40V, Positive-QTOF	splash10-05o3-3910000000-c65f0e13250208a58c55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester 10V, Negative-QTOF	splash10-0a4i-0009000000-5e7205ea913904ccac73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester 20V, Negative-QTOF	splash10-0a4i-1019000000-76f560b335864942b5c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester 40V, Negative-QTOF	splash10-0006-7092000000-d315726e1536023a381b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23253879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

150680

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester (HMDB0251557)

MOL for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D MOL for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D SDF for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D-SDF for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

PDB for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D PDB for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

SMILES for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

INCHI for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

Structure for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D Structure for HMDB0251557 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra