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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:01:06 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039530

Secondary Accession Numbers

HMDB39530

Metabolite Identification

Common Name

Ethyl icosapentate

Description

Ethyl icosapentate, also known as epa ethyl ester or epadel, 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 a significant number of articles have been published on Ethyl icosapentate.

Structure

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

HMDB0039530
     RDKit          3D
Ethyl icosapentate
 58 57  0  0  0  0  0  0  0  0999 V2000
   -8.4234   -1.5316    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606   -2.3303   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -2.2742    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.7698   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -1.1983   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.1648   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    1.0996   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    1.0251    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    1.1686    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    1.3363    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.4073    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.3019    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.5875   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.9596   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.1707    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    2.4584    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    2.6065   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    1.5483   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.1944   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.8963   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.0738   -0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -0.7076   -0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.8277   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -2.6152    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973   -2.0578    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -0.5165    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3730   -1.5464   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279   -3.4066   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -2.1181   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -2.6785    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.8213    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -1.4584   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -1.8426   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    0.4610   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    2.1082   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    0.2610    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.9879    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    1.1327    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.4355    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    2.3927   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.1534   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -0.7174    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.2624   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    2.7750   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    2.1441   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.0551    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    2.5879    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    2.4757   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    3.6227   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    1.7288    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    1.5881   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.1451    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.0067   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -1.4720   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577   -2.4667   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149   -2.5809    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -2.2039    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -3.7028    0.3682 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

  Mrv0541 05061311122D          

 24 23  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  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  2  0  0  0  0
 24  4  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039530

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-

> <INCHI_KEY>
SSQPWTVBQMWLSZ-AAQCHOMXSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.32301674292739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.727951165

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03224093634593

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
110.5883

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl eicosapentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039530
     RDKit          3D
Ethyl icosapentate
 58 57  0  0  0  0  0  0  0  0999 V2000
   -8.4234   -1.5316    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606   -2.3303   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -2.2742    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.7698   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -1.1983   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.1648   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    1.0996   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    1.0251    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    1.1686    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    1.3363    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.4073    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.3019    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.5875   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.9596   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.1707    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    2.4584    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    2.6065   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    1.5483   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.1944   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.8963   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.0738   -0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -0.7076   -0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.8277   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -2.6152    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973   -2.0578    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -0.5165    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3730   -1.5464   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279   -3.4066   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -2.1181   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -2.6785    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.8213    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -1.4584   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -1.8426   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    0.4610   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    2.1082   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    0.2610    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.9879    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    1.1327    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.4355    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    2.3927   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.1534   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -0.7174    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.2624   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    2.7750   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    2.1441   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.0551    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    2.5879    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    2.4757   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    3.6227   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    1.7288    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    1.5881   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.1451    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.0067   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -1.4720   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577   -2.4667   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149   -2.5809    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -2.2039    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -3.7028    0.3682 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   24                                                       
CONECT    5    3    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    4   22                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0039530
HETATM    1  C1  UNL     1      -8.423  -1.532   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.361  -2.330  -0.448  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.113  -2.274   0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.011  -1.770  -0.188  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.793  -1.198  -1.495  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.376   0.165  -1.684  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.157   1.100  -0.817  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.278   1.025   0.588  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.227   1.169   1.563  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.952   1.336   1.411  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.302   1.407   0.082  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.246   0.302   0.052  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.015   0.587  -0.098  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.521   1.960  -0.244  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.487   2.171   0.901  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.746   2.458   0.776  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.352   2.606  -0.552  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.463   1.548  -0.625  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.809   0.194  -0.441  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.800  -0.896  -0.495  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.376  -2.074  -0.353  1.00  0.00           O  
HETATM   22  O2  UNL     1       7.147  -0.708  -0.688  1.00  0.00           O  
HETATM   23  C21 UNL     1       8.043  -1.828  -0.727  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.024  -2.615   0.543  1.00  0.00           C  
HETATM   25  H1  UNL     1      -8.597  -2.058   1.258  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.103  -0.516   0.527  1.00  0.00           H  
HETATM   27  H3  UNL     1      -9.373  -1.546  -0.290  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.728  -3.407  -0.348  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.328  -2.118  -1.501  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.130  -2.678   1.330  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.134  -1.821   0.518  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.686  -1.458  -2.161  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.975  -1.843  -2.016  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.216   0.461  -2.768  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.866   2.108  -1.250  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.055   0.261   0.931  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.967   1.988   0.841  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.541   1.133   2.675  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.280   1.435   2.323  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.875   2.393  -0.119  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.924   1.153  -0.773  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.589  -0.717   0.159  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.716  -0.262  -0.112  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.789   2.775  -0.095  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.967   2.144  -1.220  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.013   2.055   1.893  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.344   2.588   1.689  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.729   2.476  -1.419  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.834   3.623  -0.569  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.270   1.729   0.081  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.854   1.588  -1.658  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.290   0.145   0.537  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.060  -0.007  -1.233  1.00  0.00           H  
HETATM   54  H30 UNL     1       9.072  -1.472  -0.930  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.758  -2.467  -1.611  1.00  0.00           H  
HETATM   56  H32 UNL     1       9.015  -2.581   1.077  1.00  0.00           H  
HETATM   57  H33 UNL     1       7.277  -2.204   1.273  1.00  0.00           H  
HETATM   58  H34 UNL     1       7.834  -3.703   0.368  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    7   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   44   45
CONECT   15   16   16   46
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   54   55
CONECT   24   56   57   58
END

HMDB0039530
     RDKit          3D
Ethyl icosapentate
 58 57  0  0  0  0  0  0  0  0999 V2000
   -8.4234   -1.5316    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606   -2.3303   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -2.2742    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.7698   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -1.1983   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.1648   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    1.0996   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    1.0251    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    1.1686    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    1.3363    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.4073    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.3019    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.5875   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.9596   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.1707    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    2.4584    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    2.6065   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    1.5483   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.1944   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.8963   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.0738   -0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -0.7076   -0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.8277   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -2.6152    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973   -2.0578    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -0.5165    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3730   -1.5464   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279   -3.4066   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -2.1181   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -2.6785    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.8213    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -1.4584   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -1.8426   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    0.4610   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    2.1082   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    0.2610    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.9879    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    1.1327    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.4355    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    2.3927   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.1534   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -0.7174    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.2624   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    2.7750   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    2.1441   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.0551    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    2.5879    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    2.4757   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    3.6227   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    1.7288    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    1.5881   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.1451    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.0067   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -1.4720   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577   -2.4667   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149   -2.5809    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -2.2039    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -3.7028    0.3682 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid ethyl ester	ChEBI
(all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester	ChEBI
all-cis-Ethyl 5,8,11,14,17-icosapentaenoate	ChEBI
AMR 101	ChEBI
AMR101	ChEBI
cis-Eicosapentaenoic acid ethyl ester	ChEBI
e-EPA	ChEBI
Eicosapentaenoic acid ethyl ester	ChEBI
EPA ethyl ester	ChEBI
Epadel	ChEBI
Ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate	ChEBI
Ethyl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate	ChEBI
Ethyl (all cis)-5,8,11,14,17-icosapentaenoate	ChEBI
Ethyl all-cis-5,8,11,14,17-icosapentaenoate	ChEBI
Ethyl eicosapentaenoate	ChEBI
Icosapent	ChEBI
Icosapent ethyl	ChEBI
Timnodonic acid ethyl ester	ChEBI
Vascepa	ChEBI
Epadel S	Kegg
(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate ethyl ester	Generator
(all-Z)-5,8,11,14,17-Eicosapentaenoate ethyl ester	Generator
all-cis-Ethyl 5,8,11,14,17-icosapentaenoic acid	Generator
cis-Eicosapentaenoate ethyl ester	Generator
Eicosapentaenoate ethyl ester	Generator
Ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid	Generator
Ethyl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoic acid	Generator
Ethyl (all cis)-5,8,11,14,17-icosapentaenoic acid	Generator
Ethyl all-cis-5,8,11,14,17-icosapentaenoic acid	Generator
Ethyl eicosapentaenoic acid	Generator
Timnodonate ethyl ester	Generator
Ethyl icosapentic acid	Generator
(5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester	ChEBI
(5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoate ethyl ester	Generator
Eicosapentaenoic acid, ethyl ester	HMDB
Epa-e	HMDB, MeSH
Ethyl epa	HMDB
Ethyl ester(all-Z)-5,8,11,14,17-eicosapentaenoic acid	HMDB
Ethyl icosapentaenoate	HMDB, MeSH
Ethyl icosapentate, jan	HMDB
MND 21	HMDB
AMR-101	MeSH
Ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	MeSH
Ethyl icosapentate	ChEBI

Chemical Formula

C₂₂H₃₄O₂

Average Molecular Weight

330.5042

Monoisotopic Molecular Weight

330.255880332

IUPAC Name

ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

Traditional Name

ethyl eicosapentaenoate

CAS Registry Number

86227-47-6

SMILES

CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-

InChI Key

SSQPWTVBQMWLSZ-AAQCHOMXSA-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
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

long-chain fatty acid ethyl ester (CHEBI:84883 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039530)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039530)

Source

Exogenous

Exogenous (HMDB: HMDB0039530)

Food

Food (HMDB: HMDB0039530)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Endogenous

Endogenous (HMDB: HMDB0039530)

Animal

Animal (HMDB: HMDB0039530)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039530)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039530)

Lipid metabolism pathway (HMDB: HMDB0039530)

Cellular process

Cell signaling (HMDB: HMDB0039530)

Biochemical process

Lipid transport (HMDB: HMDB0039530)

Role

Biological role

Energy source (HMDB: HMDB0039530)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039530)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0039530)

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
Water Solubility	9.8e-05 g/L	ALOGPS
logP	6.8	ALOGPS
logP	6.73	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-7	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	15	ChemAxon
Refractivity	110.59 m³·mol⁻¹	ChemAxon
Polarizability	40.32 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
DarkChem	[M+H]+	191.765	31661259
DarkChem	[M-H]-	191.819	31661259
DeepCCS	[M+H]+	182.589	30932474
DeepCCS	[M-H]-	180.231	30932474
DeepCCS	[M-2H]-	214.151	30932474
DeepCCS	[M+Na]+	189.407	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl icosapentate	CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC	2953.6	Standard polar	33892256
Ethyl icosapentate	CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC	2300.9	Standard non polar	33892256
Ethyl icosapentate	CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC	2362.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl icosapentate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-4291000000-18f886cd2e21c8d674eb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl icosapentate 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 - Ethyl icosapentate 10V, Negative-QTOF	splash10-0059-2059000000-829e86072be7ac6dfee2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 20V, Negative-QTOF	splash10-003s-6095000000-5a3e6636c6ca7d2d3fc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 40V, Negative-QTOF	splash10-0a4m-9040000000-988f18172ee82d5feb36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 10V, Negative-QTOF	splash10-004i-0019000000-f5738e4a74132a2c3d43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 20V, Negative-QTOF	splash10-001i-1092000000-692b4d72693803b6fee4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 40V, Negative-QTOF	splash10-052r-9380000000-3139bc0db38ab21fa593	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 10V, Positive-QTOF	splash10-001i-1159000000-9886f5a2f77330b853ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 20V, Positive-QTOF	splash10-053g-5692000000-23e2063e5487c0d29421	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 40V, Positive-QTOF	splash10-052f-8980000000-c25590507c531ab13ddb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 10V, Positive-QTOF	splash10-001i-3259000000-fe24128a1e2918a071da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 20V, Positive-QTOF	splash10-0540-7971000000-1e744aeb98753f57cb46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl icosapentate 40V, Positive-QTOF	splash10-00lr-6910000000-60e082cfeb16521a6d49	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08887

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019145

KNApSAcK ID

Not Available

Chemspider ID

8007147

KEGG Compound ID

C16184

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl_eicosapentaenoic_acid

METLIN ID

Not Available

PubChem Compound

9831415

PDB ID

Not Available

ChEBI ID

84883

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl icosapentate (HMDB0039530)

MOL for HMDB0039530 (Ethyl icosapentate)

3D MOL for HMDB0039530 (Ethyl icosapentate)

3D SDF for HMDB0039530 (Ethyl icosapentate)

3D-SDF for HMDB0039530 (Ethyl icosapentate)

PDB for HMDB0039530 (Ethyl icosapentate)

3D PDB for HMDB0039530 (Ethyl icosapentate)

SMILES for HMDB0039530 (Ethyl icosapentate)

INCHI for HMDB0039530 (Ethyl icosapentate)

Structure for HMDB0039530 (Ethyl icosapentate)

3D Structure for HMDB0039530 (Ethyl icosapentate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra