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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:33:08 UTC

Update Date

2021-09-24 06:33:08 UTC

HMDB ID

HMDB0304027

Secondary Accession Numbers

None

Metabolite Identification

Common Name

16-feruloyloxypalmitate

Description

4-{3-[(15-carboxypentadecyl)oxy]-3-oxoprop-1-en-1-yl}-2-methoxybenzen-1-olate 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. Based on a literature review very few articles have been published on 4-{3-[(15-carboxypentadecyl)oxy]-3-oxoprop-1-en-1-yl}-2-methoxybenzen-1-olate.

Structure

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

  Mrv1533005141512292D          

 32 32  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  1  31  -1
M  END

HMDB0304027
     RDKit          3D
16-feruloyloxypalmitate
 71 71  0  0  0  0  0  0  0  0999 V2000
   -9.9909    3.2174   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6552    2.0577   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9828    0.8272   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6367    0.7880   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547   -0.3896   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -0.4668   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    0.5826    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.3950    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    1.3565    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.8455    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.1422    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -0.3431   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.6207   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.3209    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.6088    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.0247    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.1511   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -1.5238   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.4498   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -2.3360   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260   -1.4003    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    0.0541    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824    0.6494    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    2.1512    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    2.6150   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920    2.1063   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688    0.9039   -1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3722    2.9616   -1.3388 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.5976   -1.5378   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332   -1.5053   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6256   -0.3039   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9790   -0.2124   -1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383    4.0255   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4865    3.0963    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1878    3.4454   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1551    1.7337   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -1.4323   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    1.5719    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.9721    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -2.2372    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.7246   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -0.6166   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -1.6448   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    0.1600   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.8049    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.8334    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.3518    2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -1.7541    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -0.1336    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    1.1605    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.2953   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    0.5208   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -1.4132   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.0117   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -3.4641   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -2.8151    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -2.3740   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -3.3976   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -1.7198   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -1.6092    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    0.4093   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.4526    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    0.4274    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8277    0.1841    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420    2.5151    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243    2.5941    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    3.7302   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.3409   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726   -2.4615   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4815   -2.4043   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4462   -1.0791   -1.6973 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  3
  7  8  1  0
  8  9  2  0
  8 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 30 70  1  0
 32 71  1  0
M  CHG  1  28  -1
M  END

  Mrv1533005141512292D          

 32 32  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  1  31  -1
M  END
> <DATABASE_ID>
HMDB0304027

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(=O)OCCCCCCCCCCCCCCCC([O-])=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1

> <INCHI_KEY>
DCZDUZNVOVFUCD-UHFFFAOYSA-M

> <FORMULA>
C26H39O6

> <MOLECULAR_WEIGHT>
447.593

> <EXACT_MASS>
447.275212556

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.00072292467651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoate

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
7.392558291666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.867812166992833

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952014383060167

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888712063015675

> <JCHEM_POLAR_SURFACE_AREA>
95.89000000000001

> <JCHEM_REFRACTIVITY>
137.8612

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304027
     RDKit          3D
16-feruloyloxypalmitate
 71 71  0  0  0  0  0  0  0  0999 V2000
   -9.9909    3.2174   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6552    2.0577   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9828    0.8272   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6367    0.7880   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547   -0.3896   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -0.4668   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    0.5826    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.3950    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    1.3565    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.8455    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.1422    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -0.3431   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.6207   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.3209    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.6088    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.0247    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.1511   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -1.5238   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.4498   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -2.3360   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260   -1.4003    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    0.0541    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824    0.6494    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    2.1512    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    2.6150   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920    2.1063   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688    0.9039   -1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3722    2.9616   -1.3388 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.5976   -1.5378   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332   -1.5053   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6256   -0.3039   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9790   -0.2124   -1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383    4.0255   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4865    3.0963    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1878    3.4454   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1551    1.7337   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -1.4323   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    1.5719    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.9721    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -2.2372    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.7246   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -0.6166   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -1.6448   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    0.1600   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.8049    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.8334    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.3518    2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -1.7541    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -0.1336    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    1.1605    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.2953   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    0.5208   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -1.4132   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.0117   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -3.4641   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -2.8151    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -2.3740   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -3.3976   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -1.7198   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -1.6092    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    0.4093   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.4526    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    0.4274    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8277    0.1841    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420    2.5151    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243    2.5941    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    3.7302   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.3409   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726   -2.4615   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4815   -2.4043   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4462   -1.0791   -1.6973 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  3
  7  8  1  0
  8  9  2  0
  8 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 30 70  1  0
 32 71  1  0
M  CHG  1  28  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      30.675   2.310   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0      29.341   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0304027
HETATM    1  C1  UNL     1      -9.991   3.217  -0.186  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.655   2.058  -0.594  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.983   0.827  -0.691  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.637   0.788  -0.370  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.955  -0.390  -0.453  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.556  -0.467  -0.128  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.874   0.583   0.261  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.428   0.395   0.572  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.718   1.357   0.955  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.839  -0.845   0.443  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.488  -1.142   0.702  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.614  -0.343  -0.190  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.114  -0.621  -0.004  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.338  -0.321   1.369  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.736  -0.609   1.723  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.887   0.025   1.088  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.195  -0.151  -0.341  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.403  -1.524  -0.807  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.397  -2.450  -0.319  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.842  -2.336  -0.389  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.726  -1.400   0.259  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.698   0.054   0.083  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.882   0.649   0.879  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.875   2.151   0.727  1.00  0.00           C  
HETATM   25  C22 UNL     1       8.007   2.615  -0.690  1.00  0.00           C  
HETATM   26  C23 UNL     1       9.292   2.106  -1.233  1.00  0.00           C  
HETATM   27  O4  UNL     1       9.369   0.904  -1.586  1.00  0.00           O  
HETATM   28  O5  UNL     1      10.372   2.962  -1.339  1.00  0.00           O1-
HETATM   29  C24 UNL     1      -8.598  -1.538  -0.853  1.00  0.00           C  
HETATM   30  C25 UNL     1      -9.933  -1.505  -1.173  1.00  0.00           C  
HETATM   31  C26 UNL     1     -10.626  -0.304  -1.088  1.00  0.00           C  
HETATM   32  O6  UNL     1     -11.979  -0.212  -1.399  1.00  0.00           O  
HETATM   33  H1  UNL     1     -10.738   4.026  -0.073  1.00  0.00           H  
HETATM   34  H2  UNL     1      -9.486   3.096   0.811  1.00  0.00           H  
HETATM   35  H3  UNL     1      -9.188   3.445  -0.902  1.00  0.00           H  
HETATM   36  H4  UNL     1      -8.155   1.734  -0.051  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.043  -1.432  -0.207  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.254   1.572   0.379  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.273  -0.972   1.795  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.372  -2.237   0.514  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.739   0.725  -0.025  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.831  -0.617  -1.243  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.067  -1.645  -0.322  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.329   0.160  -0.700  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.196   0.805   1.564  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.318  -0.833   2.139  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.802  -0.352   2.856  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.894  -1.754   1.809  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.840  -0.134   1.713  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.758   1.161   1.234  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.394   0.295  -1.006  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.060   0.521  -0.622  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.604  -1.413  -1.952  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.360  -2.012  -0.873  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.149  -3.464  -0.862  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.124  -2.815   0.758  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.074  -2.374  -1.543  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.313  -3.398  -0.150  1.00  0.00           H  
HETATM   59  H27 UNL     1       7.799  -1.720  -0.010  1.00  0.00           H  
HETATM   60  H28 UNL     1       6.683  -1.609   1.384  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.699   0.409  -0.957  1.00  0.00           H  
HETATM   62  H30 UNL     1       5.823   0.453   0.683  1.00  0.00           H  
HETATM   63  H31 UNL     1       7.737   0.427   1.955  1.00  0.00           H  
HETATM   64  H32 UNL     1       8.828   0.184   0.569  1.00  0.00           H  
HETATM   65  H33 UNL     1       6.942   2.515   1.213  1.00  0.00           H  
HETATM   66  H34 UNL     1       8.724   2.594   1.295  1.00  0.00           H  
HETATM   67  H35 UNL     1       8.016   3.730  -0.675  1.00  0.00           H  
HETATM   68  H36 UNL     1       7.154   2.341  -1.333  1.00  0.00           H  
HETATM   69  H37 UNL     1      -8.073  -2.461  -0.920  1.00  0.00           H  
HETATM   70  H38 UNL     1     -10.481  -2.404  -1.497  1.00  0.00           H  
HETATM   71  H39 UNL     1     -12.446  -1.079  -1.697  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   36
CONECT    5    6   29   29
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   27   28
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   32
CONECT   32   71
END

HMDB0304027
     RDKit          3D
16-feruloyloxypalmitate
 71 71  0  0  0  0  0  0  0  0999 V2000
   -9.9909    3.2174   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6552    2.0577   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9828    0.8272   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6367    0.7880   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547   -0.3896   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -0.4668   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    0.5826    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.3950    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    1.3565    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.8455    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.1422    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -0.3431   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.6207   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.3209    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.6088    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.0247    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.1511   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -1.5238   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.4498   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -2.3360   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260   -1.4003    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    0.0541    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824    0.6494    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    2.1512    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    2.6150   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920    2.1063   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688    0.9039   -1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3722    2.9616   -1.3388 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.5976   -1.5378   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332   -1.5053   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6256   -0.3039   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9790   -0.2124   -1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383    4.0255   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4865    3.0963    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1878    3.4454   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1551    1.7337   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -1.4323   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    1.5719    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.9721    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -2.2372    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.7246   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -0.6166   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -1.6448   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    0.1600   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.8049    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.8334    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.3518    2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -1.7541    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -0.1336    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    1.1605    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.2953   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    0.5208   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -1.4132   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.0117   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -3.4641   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -2.8151    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -2.3740   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -3.3976   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -1.7198   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -1.6092    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    0.4093   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.4526    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    0.4274    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8277    0.1841    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420    2.5151    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243    2.5941    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    3.7302   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.3409   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726   -2.4615   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4815   -2.4043   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4462   -1.0791   -1.6973 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  3
  7  8  1  0
  8  9  2  0
  8 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 30 70  1  0
 32 71  1  0
M  CHG  1  28  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-{3-[(15-carboxypentadecyl)oxy]-3-oxoprop-1-en-1-yl}-2-methoxybenzen-1-olic acid	Generator
16-Feruloyloxypalmitic acid	Generator

Chemical Formula

C₂₆H₃₉O₆

Average Molecular Weight

447.593

Monoisotopic Molecular Weight

447.275212556

IUPAC Name

16-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoate

Traditional Name

16-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCCCCCCCCCCCCCCCC([O-])=O)=CC=C1O

InChI Identifier

InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1

InChI Key

DCZDUZNVOVFUCD-UHFFFAOYSA-M

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-11591 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304027)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	6.96	ALOGPS
logP	7.39	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.89 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	137.86 m³·mol⁻¹	ChemAxon
Polarizability	54 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]+	212.163	32859911
AllCCS	[M+H-H2O]+	210.308	32859911
AllCCS	[M+Na]+	214.342	32859911
AllCCS	[M+NH4]+	213.859	32859911
AllCCS	[M-H]-	208.304	32859911
AllCCS	[M+Na-2H]-	210.716	32859911
AllCCS	[M+HCOO]-	213.522	32859911
DeepCCS	[M+H]+	205.198	30932474
DeepCCS	[M-H]-	201.178	30932474
DeepCCS	[M-2H]-	237.723	30932474
DeepCCS	[M+Na]+	214.013	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 - 16-feruloyloxypalmitate 10V, Negative-QTOF	splash10-004j-0520900000-6b7a9bad8ebe90462142	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-feruloyloxypalmitate 20V, Negative-QTOF	splash10-004i-0920300000-9e1c8daad691cd006edc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-feruloyloxypalmitate 40V, Negative-QTOF	splash10-01t9-0921000000-1f9f9f24055f9c37ab89	2019-02-23	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

FDB030271

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

Not Available

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 16-feruloyloxypalmitate (HMDB0304027)

MOL for HMDB0304027 (16-feruloyloxypalmitate)

3D MOL for HMDB0304027 (16-feruloyloxypalmitate)

3D SDF for HMDB0304027 (16-feruloyloxypalmitate)

3D-SDF for HMDB0304027 (16-feruloyloxypalmitate)

PDB for HMDB0304027 (16-feruloyloxypalmitate)

3D PDB for HMDB0304027 (16-feruloyloxypalmitate)

SMILES for HMDB0304027 (16-feruloyloxypalmitate)

INCHI for HMDB0304027 (16-feruloyloxypalmitate)

Structure for HMDB0304027 (16-feruloyloxypalmitate)

3D Structure for HMDB0304027 (16-feruloyloxypalmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra