MiMeDB: Showing metabocard for Docosapentaenoic acid (22n-3) (MMDBc0000615)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:51:10 UTC

Update Date

2024-10-17 15:35:09 UTC

Metabolite ID

MMDBc0000615

Metabolite Identification

Common Name

Docosapentaenoic acid (22n-3)

Description

Docosapentaenoic acid (22n-3) (also known as clupanodonic acid) is an essential omega-3 fatty acid (EFA) which is prevalent in fish oils. Docosapentaenoic acid, commonly called DPA, is an intermediary between eicosapentaenoic acid (EPA, 20:5 ω-3) and docosahexaenoic acid (DHA, 22:6 ω-3). Seal oil is a rich source of this metabolite. There are three functions of docosapentaenoic acid. Most importantly, it is a component of phospholipids found in all animal cell membranes, and a deficiency of docosapentaenoic acid leads to faulty membranes being formed. Secondly, it is involved in the transport and oxidation of cholesterol, and clupanodonic acid tends to lower plasma cholesterol. A third function is as a precursor of prostanoids which are only formed from docosapentaenoic acid. Deficiency of this in experimental animals causes lesions mainly attributable to faulty cellular membranes. Outcomes include sudden failure of growth, lesions of the skin, kidney, and connective tissue, erythrocyte fragility, impaired fertility, and the uncoupling of oxidation and phosphorylation. In humans, pure deficiency of docosapentaenoic acid has been studied particularly in persons fed intravenously. A relative deficiency (that is, a low ratio in the body of docosapentaenoic to long-chain saturated fatty acids and isomers of docosapentaenoate) is common in Western diets and plays an important part in the causation of atherosclerosis, coronary thrombosis, multiple sclerosis, the triopathy of diabetes mellitus, hypertension, and certain forms of malignant disease. Various factors affect the dietary requirement of docosapentaenoic acid (PMID: 6469703 ).

Structure

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

HMDB0006528
     RDKit          3D
Docosapentaenoic acid (22n-3)
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.2264    1.0253   -2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    0.3279   -2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    1.3300   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    1.4993   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205    0.6852    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -0.1760    1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -0.4524    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.0501    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -1.1076    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.2824    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -0.3522    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.0694    3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.1305    3.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.4874    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -1.5734    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -1.7994    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0799    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -0.4652   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.2618   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    0.8954   -2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    1.9147   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    2.4956   -2.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    3.3755   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    2.1249   -4.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448    1.4922   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864    0.2243   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    1.7458   -3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931   -0.4304   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -0.2767   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    2.0093   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    2.3278    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    1.4904    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325    0.1855    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320   -0.7065    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -1.1628    2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.7041    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.6513    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -1.7799    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -2.1364    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.0806    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.6065    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.6050    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -1.7089    4.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    0.2342    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.1325    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -2.1795    3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.6348    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -1.8315   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.3038    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -1.2801   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.2831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.4938   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    1.0088   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    0.1482   -3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    1.3823   -3.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.3497   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    2.7345   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583    1.8614   -4.3707 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  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
  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
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
M  END

LMFA04000044
  Mrv1652303312018252D          

 24 23  0  0  0  0            999 V2000
   19.8432    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5536    5.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8432    6.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1277    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4118    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6960    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2642    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5484    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8326    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1167    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6850    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9691    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5375    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1057    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000615

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
YUFFSWGQGVEMMI-JLNKQSITSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.102772290562484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid

> <ALOGPS_LOGP>
7.08

> <JCHEM_LOGP>
7.114386484333333

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.27260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clupanodonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006528
     RDKit          3D
Docosapentaenoic acid (22n-3)
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.2264    1.0253   -2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    0.3279   -2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    1.3300   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    1.4993   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205    0.6852    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -0.1760    1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -0.4524    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.0501    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -1.1076    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.2824    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -0.3522    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.0694    3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.1305    3.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.4874    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -1.5734    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -1.7994    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0799    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -0.4652   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.2618   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    0.8954   -2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    1.9147   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    2.4956   -2.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    3.3755   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    2.1249   -4.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448    1.4922   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864    0.2243   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    1.7458   -3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931   -0.4304   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -0.2767   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    2.0093   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    2.3278    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    1.4904    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325    0.1855    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320   -0.7065    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -1.1628    2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.7041    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.6513    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -1.7799    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -2.1364    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.0806    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.6065    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.6050    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -1.7089    4.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    0.2342    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.1325    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -2.1795    3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.6348    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -1.8315   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.3038    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -1.2801   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.2831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.4938   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    1.0088   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    0.1482   -3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    1.3823   -3.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.3497   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    2.7345   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583    1.8614   -4.3707 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  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
  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
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
M  END

HEADER    PROTEIN                                 31-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LMFA04000044                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-20         0                                  
HETATM    1  C   UNK     0      37.041  10.190   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      38.367   9.424   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      37.041  11.416   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      35.705   9.424   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.369  10.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.033   9.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.696  10.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.360   9.424   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.024  10.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.688  10.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.351   9.424   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.015  10.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.679  10.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.342   9.424   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.006  10.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.670  10.190   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.334   9.424   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.997  10.190   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.661  10.190   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.325   9.424   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.989  10.190   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.652  10.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.316   9.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.980  10.190   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    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                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0006528
HETATM    1  C1  UNL     1      -7.226   1.025  -2.914  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.218   0.328  -2.018  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.389   1.330  -1.320  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.291   1.499  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.020   0.685   0.927  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.421  -0.176   1.896  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.182  -0.452   2.083  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.031   0.050   1.326  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.249  -1.108   0.754  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.009  -1.282   1.073  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.317  -0.352   2.005  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.136  -1.069   3.212  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.371  -1.130   3.604  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.493  -0.487   2.893  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.436  -1.573   2.514  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.772  -1.799   1.279  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.327  -1.080   0.083  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.530  -0.465  -0.663  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.007   0.262  -1.884  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.101   0.895  -2.678  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.886   1.915  -1.880  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.949   2.496  -2.736  1.00  0.00           C  
HETATM   23  O1  UNL     1       7.715   3.376  -2.237  1.00  0.00           O  
HETATM   24  O2  UNL     1       7.140   2.125  -4.040  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.045   1.492  -2.351  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.686   0.224  -3.541  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.716   1.746  -3.562  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.693  -0.430  -1.389  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.568  -0.277  -2.730  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.787   2.009  -1.959  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.653   2.328   0.327  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.631   1.490   1.540  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.932   0.185   0.425  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.132  -0.706   2.622  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.908  -1.163   2.919  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.471   0.704   1.987  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.245   0.651   0.427  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.749  -1.780   0.078  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.422  -2.136   0.656  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.640  -0.081   1.431  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.762   0.607   2.188  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.614  -1.605   3.851  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.612  -1.709   4.547  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.282   0.234   2.134  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.008   0.133   3.728  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.840  -2.179   3.316  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.480  -2.635   1.107  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.876  -1.831  -0.629  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.581  -0.304   0.218  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.207  -1.280  -0.908  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.994   0.283  -0.000  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.514  -0.494  -2.526  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.242   1.009  -1.620  1.00  0.00           H  
HETATM   54  H30 UNL     1       5.833   0.148  -3.041  1.00  0.00           H  
HETATM   55  H31 UNL     1       4.678   1.382  -3.579  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.393   1.350  -1.053  1.00  0.00           H  
HETATM   57  H33 UNL     1       5.266   2.734  -1.495  1.00  0.00           H  
HETATM   58  H34 UNL     1       8.058   1.861  -4.371  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   54   55
CONECT   21   22   56   57
CONECT   22   23   23   24
CONECT   24   58
END

HMDB0006528
     RDKit          3D
Docosapentaenoic acid (22n-3)
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.2264    1.0253   -2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    0.3279   -2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    1.3300   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    1.4993   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205    0.6852    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -0.1760    1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -0.4524    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.0501    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -1.1076    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.2824    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -0.3522    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.0694    3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.1305    3.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.4874    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -1.5734    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -1.7994    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0799    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -0.4652   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.2618   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    0.8954   -2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    1.9147   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    2.4956   -2.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    3.3755   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    2.1249   -4.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448    1.4922   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864    0.2243   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    1.7458   -3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931   -0.4304   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -0.2767   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    2.0093   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    2.3278    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    1.4904    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325    0.1855    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320   -0.7065    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -1.1628    2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.7041    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.6513    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -1.7799    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -2.1364    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.0806    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.6065    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.6050    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -1.7089    4.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    0.2342    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.1325    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -2.1795    3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.6348    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -1.8315   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.3038    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -1.2801   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.2831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.4938   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    1.0088   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    0.1482   -3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    1.3823   -3.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.3497   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    2.7345   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583    1.8614   -4.3707 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  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
  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
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
M  END

Synonyms

Value	Source
(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid	ChEBI
(all Z)-7,10,13,16,19-Docosapentaenoic acid	ChEBI
all-cis-7,10,13,16,19-Docosapentaenoic acid	ChEBI
cis-7,10,13,16,19-Docosapentaenoic acid	ChEBI
Clupanodonic acid	ChEBI
Docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid	ChEBI
Docosapentaenoic acid	ChEBI
DPA	ChEBI
DPAn-3	ChEBI
7Z,10Z,13Z,16Z,19Z-Docosapentaenoic acid	Kegg
(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoate	Generator
(all Z)-7,10,13,16,19-Docosapentaenoate	Generator
all-cis-7,10,13,16,19-Docosapentaenoate	Generator
cis-7,10,13,16,19-Docosapentaenoate	Generator
Clupanodonate	Generator
Docosa-7Z,10Z,13Z,16Z,19Z-pentaenoate	Generator
Docosapentaenoate	Generator
7Z,10Z,13Z,16Z,19Z-Docosapentaenoate	Generator
Docosapentaenoate (22N-3)	Generator
7,10,13,16,19-Docosapentaenoic acid, (all-Z)-isomer	MeSH
Docosapentaenoic acid (C22:5 N3)	MeSH
Osbond acid	MeSH
(all-Z)-7, 10, 13, 16, 19-Docosapentaenoic acid	MeSH
7,10,13,16,19-Docosapentaenoic acid	MeSH
Docosapentaenoic acid, (all Z)-isomer	MeSH
(7Z,10Z,13Z,16Z,19Z)-Docosa 7,10,13,16,19-pentaenoate	HMDB
(7Z,10Z,13Z,16Z,19Z)-Docosa 7,10,13,16,19-pentaenoic acid	HMDB
7,10,13,16,19-Docosapentaenoate	HMDB
FA(22:5(7Z,10Z,13Z,16Z,19Z))	HMDB
(7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-Docosapentaenoic acid	HMDB
(all-Z)-7,10,13,16,19-Docosapentaenoic acid	HMDB
FA(22:5n3)	HMDB
delta7,10,13,16,19-Docosapentaenoic acid	HMDB
omega3-Docosapentaenoic acid	HMDB
Δ7,10,13,16,19-Docosapentaenoic acid	HMDB
ω3-Docosapentaenoic acid	HMDB

Molecular Formula

C₂₂H₃₄O₂

Average Mass

330.5042

Monoisotopic Mass

330.255880332

IUPAC Name

(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid

Traditional Name

clupanodonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-

InChI Key

YUFFSWGQGVEMMI-JLNKQSITSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

omega-3 fatty acid (CHEBI:53488 )
docosapentaenoic acid (CHEBI:53488 )
Docosanoids (C16513 )
Polyunsaturated fatty acids (C16513 )
Docosanoids (LMFA04000044 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	7.08	ALOGPS
logP	7.11	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	110.27 m³·mol⁻¹	ChemAxon
Polarizability	40.1 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-5491000000-56de363323dabc6f26e3	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9583000000-943203f8659c9ab3cac4	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-000i-0090000000-260dcf8cd2e9cacf0e81	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-000i-0090000000-b359128b4a9edc7dc9ca	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-01x3-0492000000-89d3794a87bea421691b	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0039000000-405cbfa338b34ddb7441	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5793000000-59855762e7bce0a8ec9d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avv-8970000000-49596865551dfe04eaa1	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0019000000-4d8832b1fd953fd8ec08	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ti-1039000000-f6df0e4a8ec7c01d9955	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9130000000-a69f7e9f82c75012f728	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-f4bd181f937819513660	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1009000000-fd8104aee9b78a72f4db	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9221000000-a71d2d6e07928441d5ef	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-2329000000-918ad0c35d9079c18ee1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-4911000000-cca43fd70d0980b4845e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9700000000-ca068d510d72f2bb000e	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Placenta
Urine

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001121	Docosapentaenoic acid (22n-3)	Clupanodonyl CoA	Not Available	VMH	15292367
MMDBr0009267	Clupanodonyl CoA	Docosapentaenoic acid (22n-3)	acyl-CoA thioesterase 1	VMH	30371894
MMDBr0009994	Docosapentaenoic acid (22n-3)	Clupanodonyl CoA	Not Available	VMH	30371894
MMDBr0010216	Cholest-5-En-3Beta-Yl (7Z,10Z,13Z,16Z,19Z-Docosapentaenoate)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894
MMDBr0010253	Cholest-5-En-3Beta-Yl (7Z,10Z,13Z,16Z,19Z-Docosapentaenoate)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Isovaleric acidemia	Slight Decrease	Association	Human Blood	HMDB	27329611

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Verrucomicrobia	1	Human feces; Human stool; Human ; Human urine	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Firmicutes	12	Human feces; Human ; Human stool; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Bacteroidetes	1	Human feces; Human stool; Human urine	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Actinobacteria	2	Human vaginal fluid; Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Meat	Cattle	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Oncorhynchus mykiss	FooDB	DTU
Animal		Alosa sapidissima	FooDB	34893796
Animal	Meat	Helmeted guineafowl	FooDB	34893796
Animal	Meat	Chicken	FooDB	DTU
Animal		Lota lota	FooDB	34893796
Animal	Meat		FooDB	DTU
Animal		Hippoglossus hippoglossus	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Pomatomus saltatrix	FooDB	34893796
Animal		Sebastes alutus	FooDB	DTU
Animal		Squaliformes	FooDB	34893796
Animal	Kidney	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Lutjanidae	FooDB	34893796
Animal		Pleuronectidae	FooDB	DTU
Animal		Sander lucioperca	FooDB	DTU
Animal	Neck	Domestic pig	FooDB	DTU
Animal		Coregonus artedi	FooDB	34893796
Animal		Porphyra umbilicalis	FooDB	34893796
Animal		Brachyura	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Octopus vulgaris	FooDB	34893796
Animal	Meat	Sheep	FooDB	DTU
Animal		Astacidea	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Melanogrammus aeglefinus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Sebastes viviparus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal		Gadiformes	FooDB	DTU
Animal		Osmerus mordax	FooDB	34893796
Animal		Salmo salar	FooDB	34893796
Animal		Engraulidae	FooDB	34893796
Animal	Meat	Turkey	FooDB	DTU
Animal		Brachyura	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	American bison	FooDB	34893796
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Scomberomorus cavalla	FooDB	34893796
Animal		Gadus	FooDB	DTU
Animal	Fat	Sus scrofa domestica	FooDB	DTU
Animal		Ictalurus punctatus	FooDB	34893796
Animal		Clupeinae	FooDB	DTU
Animal		Microstomus kitt	FooDB	DTU
Animal	Egg	Anas platyrhynchos	FooDB	DTU
Animal		Mytilidae	FooDB	DTU
Animal	Leg meat	Domestic pig	FooDB	DTU
Animal		Mountain hare	FooDB	DTU
Animal	Meat	Rock ptarmigan	FooDB	DTU
Animal		Thunnus thynnus	FooDB	34893796
Animal		Pleuronectiformes	FooDB	34893796
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Hippoglossus hippoglossus	FooDB	DTU
Animal		Squalus acanthias	FooDB	DTU
Animal	Heart	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Kidney	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Anarhichas lupus	FooDB	34893796
Animal	Tongue	Cattle	FooDB	DTU
Animal	Leg	Ranidae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Salmo trutta forma trutta	FooDB	34893796
Animal		Octopus vulgaris	FooDB	DTU
Animal		Engraulis encrasicolus	FooDB	34893796
Animal		Katsuwonus pelamis	FooDB	34893796
Animal	Meat	Sheep	FooDB	DTU
Animal		Chondrus crispus	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Oil	Melanogrammus aeglefinus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Common pheasant	FooDB	34893796
Animal		Oncorhynchus kisutch	FooDB	34893796
Animal		Scomberomorus maculatus	FooDB	34893796
Animal	Fillet	Sebastes viviparus	FooDB	DTU
Animal	Meat		FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Tongue	Cattle	FooDB	DTU
Animal		Gadus macrocephalus	FooDB	34893796
Animal		Mytilus edulis	FooDB	34893796
Animal	Hand with rind	Domestic pig	FooDB	DTU
Animal		Trachinotus carolinus	FooDB	34893796
Animal	Meat	Chicken	FooDB	34893796
Animal	Rib	Domestic pig	FooDB	DTU
Animal	Oil	Gadus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Crassostrea gigas	FooDB	34893796
Animal		Hippoglossus stenolepis	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Abramis brama	FooDB	DTU
Animal		Buccinidae	FooDB	34893796
Animal		Clupeinae	FooDB	DTU
Animal		Palinuridae	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Anser sp.	FooDB	DTU
Animal		Microstomus kitt	FooDB	DTU
Animal	Meat	Common pheasant	FooDB	34893796
Animal		Pleuronectiformes	FooDB	DTU
Animal		Epinephelus	FooDB	34893796
Animal		Oncorhynchus gorbuscha	FooDB	34893796
Animal	Meat	Chicken	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Anarhichas lupus	FooDB	DTU
Animal	Leg	Ranidae	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Heart	Cattle	FooDB	DTU
Animal	Tongue	Domestic pig	FooDB	DTU
Animal		Astacidea	FooDB	34893796
Animal		Gadus morhua	FooDB	34893796
Animal		Nephropidae	FooDB	34893796
Animal		Trachurus symmetricus	FooDB	34893796
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Callinectes sapidus	FooDB	34893796
Animal	Liver	Cattle	FooDB	DTU
Animal		Scombridae	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal	Meat		FooDB	DTU
Animal		Melanogrammus aeglefinus	FooDB	DTU
Animal		Stenodus leucichthys	FooDB	34893796
Animal		Oncorhynchus nerka	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Homarus americanus	FooDB	34893796
Animal	Tongue	Domestic pig	FooDB	DTU
Animal		Abramis brama	FooDB	34893796
Animal		Pollachius	FooDB	34893796
Animal	Hand	Domestic pig	FooDB	DTU
Animal		Laminaria	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Sepiidae	FooDB	34893796
Animal	Milk	Homo sapiens	FooDB	DTU
Animal	Fllet	Gadus	FooDB	DTU
Animal		Lateolabrax japonicus	FooDB	34893796
Animal	Meat		FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fat	Cattle	FooDB	DTU
Animal		Esox lucius	FooDB	34893796
Animal		Reinhardtius hippoglossoides	FooDB	34893796
Animal		Salmonidae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Turkey	FooDB	34893796
Animal		Anguilla	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fat	Anser sp.	FooDB	DTU
Animal		Astacidea	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Pigeon	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal		Gastropoda	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Oncorhynchus tshawytscha	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Stenotomus chrysops	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Heart	Domestic pig	FooDB	DTU
Animal		Merlangius merlangus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal		Coregonus	FooDB	34893796
Animal		Leiostomus xanthurus	FooDB	34893796
Animal		Nephropidae	FooDB	DTU
Animal		Oncorhynchus keta	FooDB	34893796
Animal		Acipenser	FooDB	34893796
Animal	Liver		FooDB	34893796
Animal	Liver	Chicken	FooDB	DTU
Animal	Fillet	Molva molva	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Liver		FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat and skin	Pigeon	FooDB	34893796
Animal		Cichlidae	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Pollachius	FooDB	DTU
Animal		Anguilliformes	FooDB	34893796
Animal		Cancer magister	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Hand	Domestic pig	FooDB	DTU
Animal	Meat		FooDB	34893796
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal		Caridea	FooDB	34893796
Animal		Trisopterus esmarkii	FooDB	DTU
Animal	Fillet	Gadus	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Liver	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Reinhardtius hippoglossoides	FooDB	DTU
Animal	Milk	Homo sapiens	FooDB	DTU
Animal		Esox lucius	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Belone belone	FooDB	DTU
Animal		Salmonidae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat and skin		FooDB	34893796
Animal	Meat	Pigeon	FooDB	34893796
Animal		Morone saxatilis	FooDB	34893796
Animal		Acipenseridae	FooDB	34893796
Animal		Gastropoda	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Oncorhynchus mykiss	FooDB	34893796
Animal		Hoplostethus atlanticus	FooDB	34893796
Animal		Merlangius merlangus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Teuthida	FooDB	34893796
Animal		Hippoglossus	FooDB	34893796
Animal		Limanda limanda	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Pectinidae	FooDB	34893796
Animal		Siluriformes	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Pigeon	FooDB	DTU
Animal		Nephropidae	FooDB	DTU
Animal	Liver		FooDB	DTU
Animal		Clupea harengus harengus	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	M. Ferrand et al. Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: Interest of applying a variable selection by genetic algorithms before a PLS regression. Chemometrics and Intelligent Laboratory Systems 106 (2011) 183?189
Animal	Meat	Domestic pigeon	FooDB	34893796
Animal	Milk	Bos taurus	FooDB	M. Ferrand et al. Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: Interest of applying a variable selection by genetic algorithms before a PLS regression. Chemometrics and Intelligent Laboratory Systems 106 (2011) 183?189
Animal	Meat	Cattle	FooDB	DTU
Animal	Heart	Cattle	FooDB	DTU
Animal	Shoulder	Domestic pig	FooDB	DTU
Animal		Scophthalmus maximus	FooDB	DTU
Animal	Meat	Turkey	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Anguilliformes	FooDB	DTU
Animal		Clupea pallasii	FooDB	34893796
Animal	Fillet	Pollachius	FooDB	DTU
Animal		Undaria pinnatifida	FooDB	34893796
Animal	Liver	Cattle	FooDB	DTU
Animal	Hand	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Mugil cephalus	FooDB	34893796
Animal	Milk	Capra aegagrus hircus	FooDB	DTU
Animal		Caridea	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Liver	Domestic pig	FooDB	DTU
Animal		Xiphias gladius	FooDB	34893796
Animal		Eucheuma	FooDB	DTU
Animal	Liver	Gadus	FooDB	DTU
Animal		Reinhardtius hippoglossoides	FooDB	DTU
Animal		Chicken	FooDB	DTU
Animal	Meat and skin		FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Milk	Homo sapiens	FooDB	DTU
Animal		Salvelinus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Brachyura	FooDB	DTU
Animal		Crassostrea virginica	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal		Acipenseridae	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Oncorhynchus mykiss	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Anoplopoma fimbria	FooDB	34893796
Animal	Fillet	Micromesistius poutassou	FooDB	DTU
Animal		Thunnus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fillet	Siluriformes	FooDB	DTU
Animal		Sebastes	FooDB	34893796
Animal		Lopholatilus chamaeleonticeps	FooDB	34893796
Animal	Meat	Pigeon	FooDB	DTU
Animal		Eucheuma	FooDB	34893796
Animal		Perciformes	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Nephrops norvegicus	FooDB	DTU
Animal	Neck	Domestic pig	FooDB	DTU
Animal	Thymus	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Turkey	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Fillet	Pollachius	FooDB	DTU
Animal		Saccharina japonica	FooDB	DTU
Animal	Fat	Sus scrofa	FooDB	34893796
Animal		Mytilidae	FooDB	34893796
Animal	Liver	Domestic pig	FooDB	DTU
Animal	Hind leg without rind	Domestic pig	FooDB	DTU
Animal		Aplodinotus grunniens	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Kidney	Cattle	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Caridea	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal		Gadiformes	FooDB	34893796
Animal	Meat and skin		FooDB	DTU
Animal	Meat		FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Cyclopteridae	FooDB	DTU
Animal	Roe	Gadus	FooDB	DTU
Animal		Ophiodon elongatus	FooDB	34893796
Animal		Salvelinus namaycush	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Micropogonias undulatus	FooDB	34893796
Animal	Roe		FooDB	34893796
Animal		Brachyura	FooDB	DTU
Animal		Percoidei	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Sebastes alutus	FooDB	34893796
Animal		Thunnus albacares	FooDB	34893796
Animal		Acipenseridae	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Soleidae	FooDB	34893796
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Archosargus probatocephalus	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Lota lota	FooDB	DTU
Animal	Fat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Catostomus commersonii	FooDB	34893796
Animal	Thymus	Sheep	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal		Coregonus	FooDB	DTU
Animal		Pollachius pollachius	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal	Meat		FooDB	34893796
Animal	Meat	Turkey	FooDB	DTU
Animal	Meat	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Gadiformes	FooDB	34893796
Animal	Fat	Sus scrofa	FooDB	DTU
Animal		Mytilidae	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal		Cyprinus carpio	FooDB	34893796
Animal		Gadus	FooDB	34893796
Animal	Leg with knuckle	Domestic pig	FooDB	DTU
Animal		Microstomus kitt	FooDB	34893796
Animal			FooDB	34893796
Animal	Fat	Cattle	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Tongue	Cattle	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	34893796
Food	Cocoa products	Theobroma cacao	FooDB	34893796
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Coffee	Coffea arabica	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food		Coffea arabica	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Coffee	Coffea canephora	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food		Coffea canephora	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Plant		Prunus dulcis	FooDB	DTU
Plant	Fruit	Psidium guajava	FooDB	DTU
Plant		Anthriscus cerefolium	FooDB	34893796
Plant		Apium graveolens	FooDB	DTU
Plant		Apium graveolens	FooDB	34893796
Plant	Ground	Cinnamomum	FooDB	34893796
Plant		Pachyrhizus erosus	FooDB	34893796
Plant	Fruit	Ribes uva-crispa	FooDB	DTU
Plant	Ground	Myristica fragrans	FooDB	34893796
Plant	Oil	Elaeis	FooDB	DTU
Plant		Feijoa sellowiana	FooDB	34893796
Plant		Lens culinaris	FooDB	DTU
Plant		Rheum rhabarbarum	FooDB	DTU
Plant		Crocus sativus	FooDB	34893796
Plant		Allium	FooDB	DTU
Plant		Rheum rhabarbarum	FooDB	34893796
Plant		Armoracia rusticana	FooDB	DTU
Plant	Fruit	Annona muricata	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant	Seed	Vigna angularis	FooDB	DTU
Plant		Brassica perviridis	FooDB	34893796
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant	Seed	Medicago sativa	FooDB	DTU
Plant	Fruit	Ananas comosus	FooDB	DTU
Plant		Allium sativum	FooDB	DTU
Plant		Allium sativum	FooDB	34893796
Plant		Opuntia cochenillifera	FooDB	34893796
Plant	Oil	Cocos nucifera	FooDB	DTU
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Fruit	Prunus persica	FooDB	DTU
Plant	Seed	Foeniculum vulgare	FooDB	DTU
Plant	Nut	Pinus	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	DTU
Plant	Fruit	Vaccinium vitis-idaea	FooDB	DTU
Plant		Tamarindus indica	FooDB	34893796
Plant	Fruit	Cucumis sativus	FooDB	34893796
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Tea	Hibiscus sabbariffa	FooDB	34893796
Plant	Fruit	Sambucus	FooDB	DTU
Plant		Cantharellus cibarius	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Nut	Corylus	FooDB	DTU
Plant		Petroselinum crispum	FooDB	34893796
Plant	Tea		FooDB	34893796
Plant		Scorzonera hispanica	FooDB	DTU
Plant	Root	Raphanus sativus	FooDB	34893796
Plant		Ipomoea batatas	FooDB	DTU
Plant	Oil	Helianthus annuus	FooDB	DTU
Plant		Spinacia oleracea	FooDB	DTU
Plant	Nut	Juglans	FooDB	34893796
Plant	Seed	Phaseolus vulgaris	FooDB	DTU
Plant		Spinacia oleracea	FooDB	34893796
Plant	Seed oil	Vitis	FooDB	DTU
Plant	Nut	Prunus dulcis	FooDB	34893796
Plant	Fruit	Psidium guajava	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant		Manihot esculenta	FooDB	DTU
Plant	Nut	Carya	FooDB	34893796
Plant	Seed	Glycine max	FooDB	DTU
Plant		Manihot esculenta	FooDB	34893796
Plant	Seed	Cuminum cyminum	FooDB	34893796
Plant	Seed	Illicium verum	FooDB	34893796
Plant	Seed	Vigna radiata	FooDB	34893796
Plant	Bulb	Foeniculum vulgare	FooDB	34893796
Plant		Lactuca sativa	FooDB	DTU
Plant	Fruit	Ficus carica	FooDB	DTU
Plant	Root	Daucus carota	FooDB	34893796
Plant	Fruit	Actinidia chinensis	FooDB	DTU
Plant		Musa x paradisiaca	FooDB	DTU
Plant		Allium	FooDB	DTU
Plant		Lens culinaris	FooDB	DTU
Plant	Nut	Pistacia vera	FooDB	34893796
Plant	Fruit	Passiflora edulis	FooDB	DTU
Plant		Ipomoea aquatica	FooDB	34893796
Plant	Leaves	Apium graveolens var. secalinum	FooDB	DTU
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	DTU
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant	Fruit	Passiflora edulis	FooDB	34893796
Plant		Brassica oleracea var. gemmifera	FooDB	34893796
Plant		Brassica oleracea var. sabauda l.	FooDB	34893796
Plant	Fruit	Citrus x paradisi	FooDB	DTU
Plant		Pisum sativum	FooDB	DTU
Plant	Nut	Arachis hypogaea	FooDB	DTU
Plant		Cichorium intybus	FooDB	DTU
Plant	Seed	Medicago sativa	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant		Abelmoschus esculentus	FooDB	DTU
Plant		Armoracia rusticana	FooDB	34893796
Plant		Abelmoschus esculentus	FooDB	34893796
Plant	Nut	Corylus	FooDB	34893796
Plant	Fruit	Prunus persica	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant	Leaves		FooDB	DTU
Plant	Juice	Citrus limon	FooDB	DTU
Plant		Musa x paradisiaca	FooDB	34893796
Plant	Root	Zingiber officinale	FooDB	DTU
Plant	Fruit	Mangifera indica	FooDB	DTU
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	DTU
Plant		Thymus vulgaris	FooDB	34893796
Plant	Root	Zingiber officinale	FooDB	34893796
Plant		Manilkara zapota	FooDB	34893796
Plant	Fruit	Mangifera indica	FooDB	34893796
Plant	Fruit	Phoenix dactylifera	FooDB	DTU
Plant	Fruit	Malus pumila	FooDB	34893796
Plant		Cynara scolymus	FooDB	DTU
Plant		Carica papaya	FooDB	DTU
Plant	Fruit	Malus	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Root	Daucus carota ssp. sativus	FooDB	DTU
Plant	Oil	Juglans	FooDB	DTU
Plant		Eruca vesicaria ssp. sativa	FooDB	34893796
Plant		Rorippa nasturtium-aquaticum	FooDB	DTU
Plant		Rorippa nasturtium-aquaticum	FooDB	34893796
Plant		Petroselinum crispum	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Fruit	Ribes nigrum	FooDB	DTU
Plant		Pastinaca sativa	FooDB	DTU
Plant	Fruit	Vitis	FooDB	DTU
Plant	Seed	Helianthus annuus	FooDB	DTU
Plant	Leaves		FooDB	DTU
Plant	Sprout	Medicago sativa	FooDB	34893796
Plant	Ground	Pimenta dioica	FooDB	34893796
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant		Lepidium sativum	FooDB	DTU
Plant	Root	Beta vulgaris var. rubra	FooDB	DTU
Plant		Lepidium sativum	FooDB	34893796
Plant		Brassica napus	FooDB	34893796
Plant	Fruit		FooDB	34893796
Plant	Sprout	Glycine max	FooDB	DTU
Plant	Leaves	Coriandrum sativum	FooDB	34893796
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	34893796
Plant	Fruit	Cucumis sativus	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant		Lactuca sativa	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant		Anethum graveolens	FooDB	DTU
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Juice	Prunus	FooDB	DTU
Plant		Origanum majorana	FooDB	34893796
Plant		Cynara scolymus	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant	Shoot	Asparagus officinalis	FooDB	34893796
Plant	Fruit	Ribes rubrum	FooDB	34893796
Plant		Agaricus bisporus	FooDB	DTU
Plant	Oil	Sesamum orientale	FooDB	DTU
Plant		Brassica oleracea var. gongylodes	FooDB	DTU
Plant		Brassica oleracea var. gongylodes	FooDB	34893796
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Nut	Carya illinoinensis	FooDB	34893796
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	34893796
Plant		Allium	FooDB	DTU
Plant	Fruit	Citrus aurantiifolia	FooDB	DTU
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant	Flour	Solanum tuberosum	FooDB	DTU
Plant		Carica papaya	FooDB	34893796
Plant			FooDB	34893796
Plant		Brassica oleracea var. italica	FooDB	DTU
Plant	Root	Foeniculum vulgare	FooDB	DTU
Plant		Helianthus tuberosus	FooDB	DTU
Plant	Root	Armoracia rusticana	FooDB	DTU
Plant	Nut	Juglans regia	FooDB	34893796
Plant		Phaseolus vulgaris	FooDB	DTU
Plant	Peel	Citrus limon	FooDB	DTU
Plant	Nut	Juglans cinerea	FooDB	34893796
Plant		Apium graveolens var. dulce	FooDB	34893796
Plant	Leaves		FooDB	DTU
Plant		Ipomoea batatas	FooDB	34893796
Plant		Brassica oleracea var. botrytis	FooDB	34893796
Plant	Nut	Corylus avellana	FooDB	34893796
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant	Fruit	Artocarpus altilis	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant	Root	Arctium lappa	FooDB	34893796
Plant	Fruit	Citrus paradisi x citrus maxima	FooDB	34893796
Plant	Fruit	Litchi chinensis	FooDB	DTU
Plant	Oil	Linum usitatissimum	FooDB	DTU
Plant	Powder	Rosa	FooDB	DTU
Plant	Fruit	Litchi chinensis	FooDB	34893796
Plant	Fruit	Solanum melongena	FooDB	DTU
Plant	Fruit	Malpighia emarginata	FooDB	34893796
Plant	Fruit	Ficus carica	FooDB	DTU
Plant		Brassica rapa var. chinensis	FooDB	34893796
Plant	Fruit	Physalis	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant		Brassica oleracea var. sabauda	FooDB	DTU
Plant		Brassica oleracea var. sabauda	FooDB	34893796
Plant	Tea	Matricaria recutita	FooDB	34893796
Plant	Seed	Coriandrum sativum	FooDB	DTU
Plant		Helianthus tuberosus	FooDB	34893796
Plant		Grifola frondosa	FooDB	34893796
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant	Fruit	Citrus aurantiifolia	FooDB	34893796
Plant	Seed	Sesamum orientale	FooDB	34893796
Plant		Brassica napus	FooDB	DTU
Plant	Oil	Gossypium	FooDB	DTU
Plant	Fruit	Punica granatum	FooDB	DTU
Plant	Nut	Pistacia vera	FooDB	DTU
Plant		Morchellaceae	FooDB	34893796
Plant	Fruit	Punica granatum	FooDB	34893796
Plant	Fruit	Persea americana	FooDB	DTU
Plant	Juice	Prunus	FooDB	DTU
Plant	Fruit	Diospyros	FooDB	DTU
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Fruit	Prunus domestica	FooDB	DTU
Plant		Taraxacum officinale	FooDB	34893796
Plant	Seed	Pimpinella anisum	FooDB	34893796
Plant		Cichorium intybus	FooDB	34893796
Plant		Lactuca sativa var. capitata	FooDB	34893796
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant	Seed	Phaseolus lunatus	FooDB	34893796
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Fruit	Malus pumila	FooDB	DTU
Plant		Allium ampeloprasum	FooDB	DTU
Plant		Brassica rapa	FooDB	34893796
Plant		Brassica oleracea	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant	Root	Beta vulgaris	FooDB	34893796
Plant	Oil	Carthamus tinctorius	FooDB	DTU
Plant		Lactuca sativa	FooDB	DTU
Plant	Fruit	Prunus armeniaca	FooDB	DTU
Plant		Brassica alboglabra	FooDB	34893796
Plant	Fruit	Sechium edule	FooDB	DTU
Plant	Nut	Carya illinoinensis	FooDB	DTU
Plant		Brassica rapa var. rapa	FooDB	DTU
Plant	Fruit	Ananas comosus	FooDB	DTU
Plant	Fruit	Rubus x loganobaccus	FooDB	DTU
Plant		Solanum tuberosum	FooDB	DTU
Plant		Origanum x majoricum	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant	Fruit	Citrus sinensis	FooDB	DTU
Plant	Root	Daucus carota ssp. sativus	FooDB	DTU
Plant	Nut	Juglans nigra	FooDB	34893796
Plant		Ipomoea batatas	FooDB	DTU
Plant	Fruit	Citrus latifolia	FooDB	34893796
Plant	Bean sprout	Vigna radiata	FooDB	DTU
Plant	Tea	Camellia sinensis	FooDB	34893796
Plant	Fruit	Capsicum annuum 'jalapeno'	FooDB	34893796
Plant	Seed	Gossypium	FooDB	34893796
Plant	Shoot	Apium graveolens var. rapaceum	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant		Allium tuberosum	FooDB	34893796
Plant		Brassica rapa var. chinensis	FooDB	DTU
Plant	Seed	Linum usitatissimum	FooDB	DTU
Plant	Fruit	Rosa	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	All-Creatures
Plant		Chenopodium quinoa	FooDB	34893796
Plant		Lens culinaris	FooDB	DTU
Plant	Ground	Curcuma longa	FooDB	34893796
Plant	Seed	Pisum sativum	FooDB	DTU
Plant	Seed	Sesamum orientale	FooDB	DTU
Plant	Fruit	Rubus x loganobaccus	FooDB	34893796
Plant	Fruit	Annona reticulata	FooDB	34893796
Plant	Bulb and lower leaf-portion	Allium ampeloprasum	FooDB	34893796
Plant	Nut	Bertholletia excelsa	FooDB	DTU
Plant	Fruit	Solanum melongena	FooDB	34893796
Plant	Juice	Vitis	FooDB	DTU
Plant	Fruit	Cucurbita	FooDB	DTU
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Fruit	Citrus limon	FooDB	DTU
Plant	Root	Daucus carota ssp. sativus	FooDB	34893796
Plant	Leaves	Taraxacum officinale	FooDB	DTU
Plant	Fruit	Citrus limon	FooDB	34893796
Plant	Fruit	Sechium edule	FooDB	34893796
Plant	Fruit	Persea americana	FooDB	34893796
Plant		Brassica rapa var. rapa	FooDB	34893796
Plant		Cichorium intybus	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant	Fruit	Prunus	FooDB	DTU
Plant		Anethum graveolens	FooDB	DTU
Plant	Fruit	Ananas comosus	FooDB	34893796
Plant	Oil	Arachis hypogaea	FooDB	DTU
Plant		Brassica oleracea var. italica	FooDB	DTU
Plant	Fruit	Citrus reticulata	FooDB	DTU
Plant		Allium ascalonicum	FooDB	34893796
Plant	Oil	Brassica napus var. napus	FooDB	DTU
Plant		Brassica rapa	FooDB	DTU
Plant		Lippia graveolens	FooDB	34893796
Plant	Fruit	Malus pumila	FooDB	DTU
Plant		Ocimum basilicum	FooDB	34893796
Plant	Oil	Carthamus tinctorius	FooDB	DTU
Plant	Oil	Cocos nucifera	FooDB	DTU
Plant	Fruit	Prunus armeniaca	FooDB	DTU
Plant	Leaves	Coriandrum sativum	FooDB	DTU
Plant	Nut	Macadamia	FooDB	34893796
Plant		Juglans nigra	FooDB	DTU
Plant	Fruit	Averrhoa carambola	FooDB	34893796
Plant		Solanum tuberosum	FooDB	DTU
Plant	Juice	Ribes nigrum	FooDB	DTU
Plant	Nut	Bertholletia excelsa	FooDB	34893796
Plant	Seed	Cicer arietinum	FooDB	34893796
Plant		Lens culinaris	FooDB	34893796
Plant	Seed	Papaver	FooDB	DTU
Plant	Nut	Macadamia tetraphylla	FooDB	34893796
Plant	Seed	Vigna radiata	FooDB	DTU
Plant		Apium graveolens var. rapaceum	FooDB	34893796
Plant	Fruit	Cucurbita moschata	FooDB	34893796
Plant	Fruit	Prunus domestica	FooDB	DTU
Plant		Musa acuminata	FooDB	34893796
Plant	Fruit	Prunus persica var. nucipersica	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant	Leaves	Camellia sinensis	FooDB	DTU
Plant	Flour	Glycine max	FooDB	DTU
Plant		Annona cherimola	FooDB	DTU
Plant		Annona cherimola	FooDB	34893796
Plant		Lens culinaris	FooDB	DTU
Plant	Seed		FooDB	34893796
Plant		Cichorium endivia	FooDB	DTU
Plant	Seed	Sesamum orientale	FooDB	DTU
Plant	Fruit	Citrus reticulata	FooDB	34893796
Plant	Fruit	Citrullus lanatus	FooDB	DTU
Plant	Juice	Fragaria x ananassa	FooDB	DTU
Plant	Seed	Pisum sativum	FooDB	DTU
Plant		Artocarpus heterophyllus	FooDB	34893796
Plant	Fruit	Citrullus lanatus	FooDB	34893796
Plant	Fruit	Vitis	FooDB	DTU
Plant		Capsicum annuum	FooDB	Manually Annotated
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Oil	Elaeis	FooDB	DTU
Plant	Fruit	Cucurbita	FooDB	DTU
Plant	Fruit	Prunus armeniaca	FooDB	34893796
Plant	Oil	Brassica napus var. napus	FooDB	DTU
Plant	Shoot	Phyllostachys edulis	FooDB	DTU
Plant	Shoot	Phyllostachys edulis	FooDB	34893796
Plant		Anthriscus cerefolium	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Juice	Sambucus	FooDB	DTU
Plant		Allium schoenoprasum	FooDB	DTU
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant		Allium schoenoprasum	FooDB	34893796
Plant		Brassica napus var. pabularia	FooDB	DTU
Plant		Eriobotrya japonica	FooDB	DTU
Plant	Seed	Vigna unguiculata ssp. unguiculata	FooDB	34893796
Plant	Seed	Linum usitatissimum	FooDB	34893796
Plant	Fruit	Malus pumila	FooDB	DTU
Plant		Rheum rhabarbarum	FooDB	DTU
Plant	Fruit	Averrhoa carambola	FooDB	DTU
Plant	Leaves	Coriandrum sativum	FooDB	DTU
Plant	Seed	Carum carvi	FooDB	34893796
Plant	Powder	Allium sativum	FooDB	DTU
Plant	Fruit	Cocos nucifera	FooDB	DTU
Plant	Fruit	Vaccinium	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant		Arachis hypogaea	FooDB	34893796
Plant	Bean sprout	Phaseolus vulgaris	FooDB	DTU
Plant		Wasabia japonica	FooDB	34893796
Plant	Seed	Cicer arietinum	FooDB	DTU
Plant		Solanum tuberosum	FooDB	DTU
Plant	Juice	Ribes nigrum	FooDB	DTU
Plant		Rumex acetosa	FooDB	DTU
Plant		Pleurotus ostreatus	FooDB	34893796
Plant		Beta vulgaris ssp. cicla	FooDB	DTU
Plant		Piper nigrum	FooDB	DTU
Plant		Beta vulgaris ssp. cicla	FooDB	34893796
Plant		Brassica oleracea var. capitata	FooDB	34893796
Plant	Oil	Glycine max	FooDB	DTU
Plant		Spinacia oleracea	FooDB	DTU
Plant	Fruit	Vaccinium myrtillus	FooDB	DTU
Plant	Oil	Virola surinamensis	FooDB	34893796
Plant	Fruit	Vitis	FooDB	34893796
Plant	Fruit	Diospyros kaki	FooDB	34893796
Plant	Oil	Elaeis	FooDB	34893796
Plant		Citrus japonica	FooDB	DTU
Plant		Citrus japonica	FooDB	34893796
Plant	Nut	Castanea	FooDB	DTU
Plant		Cichorium endivia	FooDB	DTU
Plant	Fruit	Citrus sinensis	FooDB	DTU
Plant	Fruit	Opuntia	FooDB	DTU
Plant		Eriobotrya japonica	FooDB	34893796
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant		Cinnamomum	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant	Juice	Fragaria x ananassa	FooDB	DTU
Plant	Fruit	Pyrus pyrifolia	FooDB	34893796
Plant	Seed	Pisum sativum	FooDB	DTU
Plant		Allium cepa	FooDB	34893796
Plant	Fruit		FooDB	34893796
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Root	Petroselinum crispum	FooDB	DTU
Plant	Nut	Cocos nucifera	FooDB	34893796
Plant	Oil	Olea europaea	FooDB	DTU
Plant	Ground	Syzygium aromaticum	FooDB	34893796
Plant	Nut	Pinus	FooDB	34893796
Plant	Fruit	Cucumis melo	FooDB	34893796
Plant		Brassica oleracea	FooDB	DTU
Plant		Pouteria sapota	FooDB	34893796
Plant	Fruit	Cucurbita	FooDB	DTU
Plant		Anthriscus cerefolium	FooDB	DTU
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Myristica fragrans	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant	Oil	Cirsium	FooDB	DTU
Plant	Juice	Sambucus	FooDB	DTU
Plant	Tuber	Dioscorea	FooDB	DTU
Plant	Fruit	Opuntia	FooDB	34893796
Plant	Tuber	Dioscorea	FooDB	34893796
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant	Fruit	Cucumis sativus	FooDB	DTU
Plant		Colocasia esculenta	FooDB	34893796
Plant		Piper nigrum	FooDB	34893796
Plant		Lactuca sativa	FooDB	DTU
Plant	Fruit	Cydonia oblonga	FooDB	DTU
Plant		Origanum vulgare	FooDB	34893796
Plant	Fruit	Vitis	FooDB	34893796
Plant	Fruit	Vaccinium	FooDB	DTU
Plant	Fruit	Cydonia oblonga	FooDB	34893796
Plant	Fruit	Ribes nigrum	FooDB	DTU
Plant	Fruit	Pyrus communis	FooDB	DTU
Plant		Glycine max	FooDB	DTU
Plant	Fruit	Tamarindus indica	FooDB	DTU
Plant		Pleurotus ostreatus	FooDB	DTU
Plant		Cichorium endivia	FooDB	34893796

Source Type	Activity	Data Source	Reference
General Exposome	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	18.7	10.4			uM	Adult (>18 years old)	Not Specified	Isovaleric acidemia	HMDB	27329611
Human Blood	Detected and Quantified	0.386	0.229			uM	Adult (>18 years old)	Both	Normal	HMDB	18953024
Human Blood	Detected and Quantified	0.386	0.229			uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	0.400	0.005			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Blood	Detected and Quantified	0.993	0.46			uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	30.257	9.0770			uM	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human Blood	Detected and Quantified	33.282	6.0514			uM	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human Blood	Detected and Quantified	34.8	12.2			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	27329611
Human Blood	Detected and Quantified	36.308	6.0514			uM	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human Blood	Detected and Quantified	39.334	6.0514			uM	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human Blood	Detected and Quantified	45.779	12.768			uM	Adult (>18 years old)	Both	Normal	HMDB	17313719
Human Blood	Detected and Quantified	48.925	11.256			uM	Adult (>18 years old)	Female	Normal	HMDB	9368807
Human Blood	Detected and Quantified	60	20			uM	Adult (>18 years old)	Female	Normal	HMDB	14608088
Human Blood	Detected and Quantified	60	20			uM	Adult (>18 years old)	Male	Normal	HMDB	14608088
Human Blood	Detected and Quantified	9.0		7.3	11.5	uM	Adult (>18 years old)	Both	Normal	HMDB	10022638
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Infant (0-1 year old)	NULL	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	26476344
Human Blood	Detected but not Quantified						Adult (>18 years old)	Female	Normal	HMDB	27355821
Human Blood	Detected but not Quantified						Adult (>18 years old)	Female	Normal	HMDB	27355821
Human Blood	Detected but not Quantified						Adult (>18 years old)	Female	Normal	HMDB	27355821
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0006528

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Docosapentaenoic acid

METLIN ID

194

PubChem Compound

5497182

PDB ID

Not Available

ChEBI ID

53488

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sinclair HM: Essential fatty acids in perspective. Hum Nutr Clin Nutr. 1984 Jul;38(4):245-60. [PubMed:6469703 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Docosapentaenoic acid (22n-3) (MMDBc0000615)

MOL for #<Metabolite:0x00007fdb0521dc88>

3D MOL for #<Metabolite:0x00007fdb0521dc88>

3D SDF for #<Metabolite:0x00007fdb0521dc88>

3D-SDF for #<Metabolite:0x00007fdb0521dc88>

PDB for #<Metabolite:0x00007fdb0521dc88>

3D PDB for #<Metabolite:0x00007fdb0521dc88>

SMILES for #<Metabolite:0x00007fdb0521dc88>

INCHI for #<Metabolite:0x00007fdb0521dc88>

Structure for #<Metabolite:0x00007fdb0521dc88>

3D Structure for #<Metabolite:0x00007fdb0521dc88>