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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:17:01 UTC

Update Date

2021-09-23 22:17:01 UTC

HMDB ID

HMDB0302977

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octadecyl ferulate

Description

Octadecyl ferulate belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Octadecyl ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Octadecyl ferulate can be found in potato, which makes octadecyl ferulate a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513482D          

 34 34  0  0  0  0            999 V2000
   -8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  2  0  0  0  0
 31  2  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  1  0  0  0  0
 33 20  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0302977
     RDKit          3D
Octadecyl ferulate
 78 78  0  0  0  0  0  0  0  0999 V2000
   10.5277   -0.3890    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055   -1.6862    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787   -1.7573    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -0.8833    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    0.5639    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    1.4256   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794    1.4742    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.2530    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.5467    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    1.6404    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.3587   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.1299   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    0.2279   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.3707   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.3670   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    0.1289   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.1465   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -1.4270   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -1.2926   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -0.3653   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.4140   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778   -0.3051   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -1.1122    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424   -1.1216    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2632   -2.0446    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -2.0915    3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3762   -1.2236    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -1.2674    3.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3633   -0.3037    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4244    0.5758    1.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4489    1.5368    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3102   -0.2554    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5376   -0.6287    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    0.1876    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    0.1994    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072   -1.9320    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -2.5162    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9336   -2.8171    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0169   -1.6076   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298   -1.1996   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206   -1.1490    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.8558   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    0.9047    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    1.2870   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    2.5311   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.3856   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    1.7418    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -0.1961   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.5159    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -0.3916    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.8924    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.6759    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.6494    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    1.2062   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.2780   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -0.7180   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.0674   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.1789    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.7127   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    2.3576   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    1.2659   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    2.2364   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    1.4970    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.7573   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    0.2773   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -0.3607   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    0.6833   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -2.1962   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.7405   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7285    0.4224   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259   -1.8331    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297   -2.7414    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300   -2.8036    3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4249   -1.9459    4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4877    1.9742    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954    2.3235    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3230    1.0095   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3092    0.4684    0.2350 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
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  6 44  1  0
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  7 46  1  0
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  8 48  1  0
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  9 50  1  0
  9 51  1  0
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 11 54  1  0
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 18 68  1  0
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 25 72  1  0
 26 73  1  0
 28 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
M  END


  Mrv1533007131513482D          

 34 34  0  0  0  0            999 V2000
   -8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
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 10  9  1  0  0  0  0
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 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  1  0  0  0  0
 33 20  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302977

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+

> <INCHI_KEY>
SESLBPIXVOYQJJ-LSDHQDQOSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.672

> <EXACT_MASS>
446.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83532902613129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
9.601937386666666

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86780689476177

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888712062953741

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
134.5607

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadecyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302977
     RDKit          3D
Octadecyl ferulate
 78 78  0  0  0  0  0  0  0  0999 V2000
   10.5277   -0.3890    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055   -1.6862    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787   -1.7573    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -0.8833    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    0.5639    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    1.4256   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794    1.4742    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.2530    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.5467    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    1.6404    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.3587   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.1299   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    0.2279   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.3707   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.3670   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    0.1289   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.1465   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -1.4270   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -1.2926   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -0.3653   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.4140   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778   -0.3051   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -1.1122    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424   -1.1216    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2632   -2.0446    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -2.0915    3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3762   -1.2236    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -1.2674    3.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3633   -0.3037    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4244    0.5758    1.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4489    1.5368    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3102   -0.2554    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5376   -0.6287    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    0.1876    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    0.1994    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072   -1.9320    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -2.5162    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9336   -2.8171    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0169   -1.6076   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298   -1.1996   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206   -1.1490    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.8558   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    0.9047    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    1.2870   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    2.5311   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.3856   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    1.7418    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -0.1961   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.5159    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -0.3916    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.8924    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.6759    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.6494    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    1.2062   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.2780   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -0.7180   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.0674   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.1789    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.7127   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    2.3576   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    1.2659   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    2.2364   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    1.4970    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.7573   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    0.2773   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -0.3607   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    0.6833   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -2.1962   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.7405   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7285    0.4224   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259   -1.8331    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297   -2.7414    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300   -2.8036    3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4249   -1.9459    4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4877    1.9742    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954    2.3235    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3230    1.0095   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3092    0.4684    0.2350 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 28 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0     -16.004  26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  30.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  26.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  28.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.338  28.490   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  23.870   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.670  30.030   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  26.180   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      12.003  23.870   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      10.669  27.720   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   31                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23                                                       
CONECT   19   21   25                                                       
CONECT   20   22   25   33                                                  
CONECT   21   19   26                                                       
CONECT   22   20   28   34                                                  
CONECT   23   18   32                                                       
CONECT   24   25   27                                                       
CONECT   25   19   20   24                                                  
CONECT   26   21   27   29                                                  
CONECT   27   24   26   31                                                  
CONECT   28   22   30   32                                                  
CONECT   29   26                                                            
CONECT   30   28                                                            
CONECT   31    2   27                                                       
CONECT   32   23   28                                                       
CONECT   33   20                                                            
CONECT   34   22                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0302977
HETATM    1  C1  UNL     1      10.528  -0.389   2.017  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.905  -1.686   1.687  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.279  -1.757   0.364  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.104  -0.883   0.047  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.297   0.564   0.090  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.196   1.426  -0.358  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.879   1.474   0.267  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.048   0.253   0.195  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.657   0.547   0.816  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.936   1.640   0.104  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.686   1.359  -1.362  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.859   0.130  -1.568  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.499   0.228  -0.911  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.326   1.371  -1.422  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.640   1.367  -0.694  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.452   0.129  -0.866  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.821  -0.147  -2.304  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.637  -1.427  -2.295  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.796  -1.293  -1.503  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.801  -0.365  -1.722  1.00  0.00           C  
HETATM   21  O2  UNL     1      -5.678   0.414  -2.696  1.00  0.00           O  
HETATM   22  C20 UNL     1      -6.978  -0.305  -0.828  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.120  -1.112   0.189  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.242  -1.122   1.118  1.00  0.00           C  
HETATM   25  C23 UNL     1      -8.263  -2.045   2.157  1.00  0.00           C  
HETATM   26  C24 UNL     1      -9.301  -2.091   3.062  1.00  0.00           C  
HETATM   27  C25 UNL     1     -10.376  -1.224   2.985  1.00  0.00           C  
HETATM   28  O3  UNL     1     -11.423  -1.267   3.895  1.00  0.00           O  
HETATM   29  C26 UNL     1     -10.363  -0.304   1.957  1.00  0.00           C  
HETATM   30  O4  UNL     1     -11.424   0.576   1.857  1.00  0.00           O  
HETATM   31  C27 UNL     1     -11.449   1.537   0.813  1.00  0.00           C  
HETATM   32  C28 UNL     1      -9.310  -0.255   1.037  1.00  0.00           C  
HETATM   33  H1  UNL     1      11.538  -0.629   2.490  1.00  0.00           H  
HETATM   34  H2  UNL     1      10.800   0.188   1.123  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.989   0.199   2.793  1.00  0.00           H  
HETATM   36  H4  UNL     1       9.107  -1.932   2.450  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.662  -2.516   1.824  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.934  -2.817   0.201  1.00  0.00           H  
HETATM   39  H7  UNL     1      10.017  -1.608  -0.487  1.00  0.00           H  
HETATM   40  H8  UNL     1       7.730  -1.200  -0.946  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.321  -1.149   0.832  1.00  0.00           H  
HETATM   42  H10 UNL     1       9.250   0.856  -0.492  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.579   0.905   1.144  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.077   1.287  -1.510  1.00  0.00           H  
HETATM   45  H13 UNL     1       7.588   2.531  -0.325  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.282   2.386  -0.084  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.971   1.742   1.392  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.959  -0.196  -0.789  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.429  -0.516   0.895  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.103  -0.392   0.842  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.871   0.892   1.847  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.893   1.676   0.555  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.331   2.649   0.270  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.644   1.206  -1.915  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.236   2.278  -1.798  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.381  -0.718  -1.105  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.763  -0.067  -2.644  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.573   0.179   0.175  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.041  -0.713  -1.227  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.142   2.358  -1.253  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.453   1.266  -2.517  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.266   2.236  -1.041  1.00  0.00           H  
HETATM   63  H31 UNL     1      -1.439   1.497   0.384  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.927  -0.757  -0.479  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.402   0.277  -0.310  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.894  -0.361  -2.860  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.340   0.683  -2.796  1.00  0.00           H  
HETATM   68  H36 UNL     1      -3.003  -2.196  -1.798  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.825  -1.741  -3.318  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.728   0.422  -1.026  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.326  -1.833   0.346  1.00  0.00           H  
HETATM   72  H40 UNL     1      -7.430  -2.741   2.244  1.00  0.00           H  
HETATM   73  H41 UNL     1      -9.330  -2.804   3.874  1.00  0.00           H  
HETATM   74  H42 UNL     1     -11.425  -1.946   4.647  1.00  0.00           H  
HETATM   75  H43 UNL     1     -12.488   1.974   0.756  1.00  0.00           H  
HETATM   76  H44 UNL     1     -10.695   2.323   0.928  1.00  0.00           H  
HETATM   77  H45 UNL     1     -11.323   1.009  -0.172  1.00  0.00           H  
HETATM   78  H46 UNL     1      -9.309   0.468   0.235  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   70
CONECT   23   24   71
CONECT   24   25   25   32
CONECT   25   26   72
CONECT   26   27   27   73
CONECT   27   28   29
CONECT   28   74
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   75   76   77
CONECT   32   78
END

HMDB0302977
     RDKit          3D
Octadecyl ferulate
 78 78  0  0  0  0  0  0  0  0999 V2000
   10.5277   -0.3890    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055   -1.6862    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787   -1.7573    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -0.8833    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    0.5639    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    1.4256   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794    1.4742    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.2530    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.5467    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    1.6404    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.3587   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.1299   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    0.2279   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.3707   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.3670   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    0.1289   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.1465   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -1.4270   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -1.2926   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -0.3653   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.4140   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778   -0.3051   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -1.1122    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424   -1.1216    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2632   -2.0446    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -2.0915    3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3762   -1.2236    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -1.2674    3.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3633   -0.3037    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4244    0.5758    1.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4489    1.5368    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3102   -0.2554    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5376   -0.6287    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    0.1876    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    0.1994    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072   -1.9320    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -2.5162    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9336   -2.8171    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0169   -1.6076   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298   -1.1996   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206   -1.1490    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.8558   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    0.9047    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    1.2870   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    2.5311   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.3856   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    1.7418    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -0.1961   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.5159    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -0.3916    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.8924    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.6759    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.6494    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    1.2062   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.2780   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -0.7180   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.0674   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.1789    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.7127   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    2.3576   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    1.2659   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    2.2364   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    1.4970    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.7573   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    0.2773   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -0.3607   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    0.6833   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -2.1962   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.7405   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7285    0.4224   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259   -1.8331    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297   -2.7414    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300   -2.8036    3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4249   -1.9459    4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4877    1.9742    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954    2.3235    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3230    1.0095   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3092    0.4684    0.2350 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 28 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octadecyl ferulic acid	Generator

Chemical Formula

C₂₈H₄₆O₄

Average Molecular Weight

446.672

Monoisotopic Molecular Weight

446.339609961

IUPAC Name

octadecyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

octadecyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+

InChI Key

SESLBPIXVOYQJJ-LSDHQDQOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Fatty alcohol ester
Cinnamic acid ester
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.2	ALOGPS
logP	9.6	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	134.56 m³·mol⁻¹	ChemAxon
Polarizability	57.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.78	32859911
AllCCS	[M+H-H2O]+	216.993	32859911
AllCCS	[M+Na]+	220.88	32859911
AllCCS	[M+NH4]+	220.414	32859911
AllCCS	[M-H]-	210.512	32859911
AllCCS	[M+Na-2H]-	213.61	32859911
AllCCS	[M+HCOO]-	217.168	32859911
DeepCCS	[M+H]+	210.926	30932474
DeepCCS	[M-H]-	208.53	30932474
DeepCCS	[M-2H]-	242.36	30932474
DeepCCS	[M+Na]+	217.165	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 10V, Positive-QTOF	splash10-002b-0540900000-10da38da18ba2b2867a1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 20V, Positive-QTOF	splash10-0ufr-1950000000-a6ba2106fef17e82e8a6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 40V, Positive-QTOF	splash10-06vl-3920000000-a7211d193152072382a0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 10V, Negative-QTOF	splash10-002b-0920800000-9fcc9b8cfb540e919c7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 20V, Negative-QTOF	splash10-004l-0910100000-7539e58517165eada234	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 40V, Negative-QTOF	splash10-004i-0920000000-44c0d41ca4a9ca88c7e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 10V, Positive-QTOF	splash10-002b-2910400000-403f153ecaf60b6d8b2b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 20V, Positive-QTOF	splash10-0a4j-9821400000-4fc0bddf9c7571c1376d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 40V, Positive-QTOF	splash10-052b-6910000000-81094572a0d49446d33d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 10V, Negative-QTOF	splash10-0002-0400900000-3b43f98b7df94904777d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 20V, Negative-QTOF	splash10-059i-0901000000-7c24f6d8bf176a538f73	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecyl ferulate 40V, Negative-QTOF	splash10-001i-1900000000-39d9ce222f905156bde1	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007131

KNApSAcK ID

C00037573

Chemspider ID

4478396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320256

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Octadecyl ferulate (HMDB0302977)

MOL for HMDB0302977 (Octadecyl ferulate)

3D MOL for HMDB0302977 (Octadecyl ferulate)

3D SDF for HMDB0302977 (Octadecyl ferulate)

3D-SDF for HMDB0302977 (Octadecyl ferulate)

PDB for HMDB0302977 (Octadecyl ferulate)

3D PDB for HMDB0302977 (Octadecyl ferulate)

SMILES for HMDB0302977 (Octadecyl ferulate)

INCHI for HMDB0302977 (Octadecyl ferulate)

Structure for HMDB0302977 (Octadecyl ferulate)

3D Structure for HMDB0302977 (Octadecyl ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra