MiMeDB: Showing metabocard for Ethyl tridecanoate (MMDBc0047703)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:38:46 UTC

Update Date

2025-01-16 08:59:36 UTC

Metabolite ID

MMDBc0047703

Metabolite Identification

Common Name

Ethyl tridecanoate

Description

Ethyl tridecanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.

Structure

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

119908
  Mrv0541 12191221332D          

 47 46  0  0  0  0            999 V2000
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9817    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1116   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END

HMDB0059833
     RDKit          3D
Ethyl tridecanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    5.6782    2.6361    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.1644    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.3172    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    0.7318   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.0180    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.4743    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.3133    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.9176   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.8310    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -2.6084   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -1.2093    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.9200   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.4885   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.2422    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    0.9884   -0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    2.2924   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    3.2731   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    3.0649   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    2.8264    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    3.1636    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966    0.8985    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    0.9871   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    0.4925    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -0.7443    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.8320    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.5637   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    0.1622    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    0.3373   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -1.6933   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -1.8277    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -3.3653    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -2.2102    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.8672    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -2.0124   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -3.9064    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -2.7174    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -2.7860   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -3.3701    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.5053   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -0.9681    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -1.1165   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -1.5637   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107    2.4698    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    2.4117   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    4.0600   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    2.7934   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    3.7483   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

119908
  Mrv0541 12191221332D          

 47 46  0  0  0  0            999 V2000
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9817    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1116   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047703

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3

> <INCHI_KEY>
QJYYMNOTJXIOBP-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.078265156762214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl tridecanoate

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
5.425578793333334

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.79829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059833
     RDKit          3D
Ethyl tridecanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    5.6782    2.6361    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.1644    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.3172    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    0.7318   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.0180    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.4743    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.3133    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.9176   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.8310    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -2.6084   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -1.2093    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.9200   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.4885   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.2422    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    0.9884   -0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    2.2924   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    3.2731   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    3.0649   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    2.8264    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    3.1636    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966    0.8985    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    0.9871   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    0.4925    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -0.7443    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.8320    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.5637   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    0.1622    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    0.3373   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -1.6933   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -1.8277    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -3.3653    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -2.2102    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.8672    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -2.0124   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -3.9064    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -2.7174    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -2.7860   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -3.3701    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.5053   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -0.9681    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -1.1165   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -1.5637   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107    2.4698    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    2.4117   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    4.0600   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    2.7934   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    3.7483   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 119908                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       5.747   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.751   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.085   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.418   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.749   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.752   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.086   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      14.470  -0.346   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      15.697  -0.346   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      17.031   1.887   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      15.803   1.887   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      14.363   1.887   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      13.136   1.887   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      17.137  -0.346   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      18.365  -0.346   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      11.802  -0.346   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      13.030  -0.346   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      19.698   1.887   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      18.471   1.887   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      11.696   1.887   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      10.469   1.887   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      19.805  -0.346   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      21.032  -0.346   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       9.135  -0.346   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      10.362  -0.346   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      22.366   1.887   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      21.138   1.887   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.029   1.887   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.801   1.887   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      22.608  -0.442   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      23.913  -0.092   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      23.563   1.212   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.800  -0.346   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.028  -0.346   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.557   1.982   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.253   1.632   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.603   0.328   0.000  0.00  0.00           H+0
CONECT    1   15   16                                                       
CONECT    2   15                                                            
CONECT    3    4    5   18   19                                             
CONECT    4    3    6   20   21                                             
CONECT    5    3    7   22   23                                             
CONECT    6    4    8   24   25                                             
CONECT    7    5    9   26   27                                             
CONECT    8    6   10   28   29                                             
CONECT    9    7   11   30   31                                             
CONECT   10    8   12   32   33                                             
CONECT   11    9   13   34   35                                             
CONECT   12   10   14   36   37                                             
CONECT   13   11   15   38   39                                             
CONECT   14   12   40   41   42                                             
CONECT   15    1    2   13                                                  
CONECT   16    1   17   43   44                                             
CONECT   17   16   45   46   47                                             
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0059833
HETATM    1  C1  UNL     1       5.678   2.636   0.309  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.940   1.164   0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.822   0.317   0.650  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.556   0.732  -0.039  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.330  -0.018   0.425  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.515  -1.474   0.168  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.338  -2.313   0.595  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.065  -1.918  -0.131  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.017  -2.831   0.391  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.363  -2.608  -0.210  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.818  -1.209   0.068  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.190  -0.920  -0.510  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.517   0.488  -0.166  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.762   1.242   0.481  1.00  0.00           O  
HETATM   15  O2  UNL     1      -5.735   0.988  -0.592  1.00  0.00           O  
HETATM   16  C14 UNL     1      -6.172   2.292  -0.339  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.210   3.273  -0.943  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.133   3.065  -0.574  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.052   2.826   1.196  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.651   3.164   0.437  1.00  0.00           H  
HETATM   21  H4  UNL     1       6.897   0.899   0.570  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.972   0.987  -1.024  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.810   0.493   1.732  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.030  -0.744   0.372  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.410   1.832   0.154  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.681   0.564  -1.127  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.172   0.162   1.506  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.486   0.337  -0.195  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.786  -1.693  -0.864  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.372  -1.828   0.814  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.550  -3.365   0.311  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.143  -2.210   1.670  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.212  -0.867   0.098  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.163  -2.012  -1.235  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.734  -3.906   0.220  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.032  -2.717   1.503  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.272  -2.786  -1.322  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.092  -3.370   0.135  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.114  -0.505  -0.447  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.840  -0.968   1.130  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.259  -1.116  -1.583  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.961  -1.564  -0.013  1.00  0.00           H  
HETATM   43  H26 UNL     1      -6.311   2.470   0.751  1.00  0.00           H  
HETATM   44  H27 UNL     1      -7.162   2.412  -0.868  1.00  0.00           H  
HETATM   45  H28 UNL     1      -4.930   4.060  -0.190  1.00  0.00           H  
HETATM   46  H29 UNL     1      -4.226   2.793  -1.211  1.00  0.00           H  
HETATM   47  H30 UNL     1      -5.624   3.748  -1.837  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   43   44
CONECT   17   45   46   47
END

HMDB0059833
     RDKit          3D
Ethyl tridecanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    5.6782    2.6361    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.1644    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.3172    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    0.7318   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.0180    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.4743    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Ethyl tridecanoic acid	Generator

Molecular Formula

C₁₅H₃₀O₂

Average Mass

242.3975

Monoisotopic Mass

242.224580204

IUPAC Name

ethyl tridecanoate

Traditional Name

ethyl tridecanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3

InChI Key

QJYYMNOTJXIOBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00034 g/L	ALOGPS
logP	6.34	ALOGPS
logP	5.43	ChemAxon
logS	-5.8	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	13	ChemAxon
Refractivity	72.8 m³·mol⁻¹	ChemAxon
Polarizability	32.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	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

External Links

HMDB ID

HMDB0059833

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119908

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl tridecanoate (MMDBc0047703)

MOL for #<Metabolite:0x00007f92034f57d0>

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3D PDB for #<Metabolite:0x00007f92034f57d0>

SMILES for #<Metabolite:0x00007f92034f57d0>

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Structure for #<Metabolite:0x00007f92034f57d0>

3D Structure for #<Metabolite:0x00007f92034f57d0>