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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:15:57 UTC

Update Date

2021-09-23 22:15:57 UTC

HMDB ID

HMDB0302975

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octacosyl ferulate

Description

Octacosyl 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. Octacosyl ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Octacosyl ferulate can be found in potato, which makes octacosyl ferulate a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513482D          

 44 44  0  0  0  0            999 V2000
  -12.1460   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   18.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.0375    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
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 28  1  0  0  0  0
 35 29  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  2  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 32  1  0  0  0  0
 39 36  1  0  0  0  0
 40 38  2  0  0  0  0
 41  2  1  0  0  0  0
 41 37  1  0  0  0  0
 42 33  1  0  0  0  0
 42 38  1  0  0  0  0
 43 30  1  0  0  0  0
 44 32  1  0  0  0  0
M  END

HMDB0302975
     RDKit          3D
Octacosyl ferulate
108108  0  0  0  0  0  0  0  0999 V2000
  -14.3531   -3.9550   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0165   -2.9103   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2789   -1.5659   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2517   -1.0606    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5815    0.2198    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1350    0.3902    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4539    0.1378   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9761    0.5273   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2403    0.2625   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7613    0.6384   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339   -0.1342   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.2027   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.6427    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    2.1963    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    2.0520   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.6655   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    0.5237   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    1.3575   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.1303   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    1.9010   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.4962    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    2.1444    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.8012    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.3152    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4437    0.0519    2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881   -0.0870    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    0.6737    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8743    0.3503    0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    0.6625    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    1.2685    2.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1514    0.2697    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5424   -0.3762    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -0.8074    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9477   -0.5683    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2388   -1.0134    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5281   -1.7163   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8162   -2.1642   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4986   -1.9626   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7341   -2.6669   -2.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7086   -2.9479   -3.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2246   -1.5207   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3100   -3.6806    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9678   -3.2009   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 28 99  1  0
 32100  1  0
 33101  1  0
 35102  1  0
 36103  1  0
 38104  1  0
 41105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
M  END


  Mrv1533007131513482D          

 44 44  0  0  0  0            999 V2000
  -12.1460   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   18.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.0375    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
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 28  1  0  0  0  0
 35 29  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  2  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 32  1  0  0  0  0
 39 36  1  0  0  0  0
 40 38  2  0  0  0  0
 41  2  1  0  0  0  0
 41 37  1  0  0  0  0
 42 33  1  0  0  0  0
 42 38  1  0  0  0  0
 43 30  1  0  0  0  0
 44 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302975

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+

> <INCHI_KEY>
PIGLOISSVVAGBD-NHQGMKOOSA-N

> <FORMULA>
C38H66O4

> <MOLECULAR_WEIGHT>
586.942

> <EXACT_MASS>
586.496110605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
79.27081196662829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
14.047624036666667

> <ALOGPS_LOGS>
-7.62

> <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>
180.5707

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302975
     RDKit          3D
Octacosyl ferulate
108108  0  0  0  0  0  0  0  0999 V2000
  -14.3531   -3.9550   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0165   -2.9103   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2789   -1.5659   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2517   -1.0606    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5815    0.2198    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1350    0.3902    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4539    0.1378   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9761    0.5273   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2403    0.2625   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7613    0.6384   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339   -0.1342   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.2027   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.6427    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    2.1963    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    2.0520   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.6655   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    0.5237   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    1.3575   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.1303   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    1.9010   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.4962    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    2.1444    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.8012    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.3152    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -0.3357    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    0.0519    2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881   -0.0870    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    0.6737    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8743    0.3503    0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    0.6625    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    1.2685    2.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1514    0.2697    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5424   -0.3762    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -0.8074    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9477   -0.5683    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2388   -1.0134    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5281   -1.7163   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8162   -2.1642   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4986   -1.9626   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7341   -2.6669   -2.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7086   -2.9479   -3.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2246   -1.5207   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9910   -4.1793    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2405   -4.9156   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3100   -3.6806    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9678   -3.2009   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0794   -2.7677   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3586   -1.6173   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9448   -0.8387   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7794   -1.8462    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3233   -0.9603    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1495    1.0793    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8290    0.4759    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8893    0.6147   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9423    1.5861   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5862   -0.1641    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6204    0.8819   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3554   -0.7880   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290    0.4440   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163    1.7463   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695    0.0945    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2546   -1.2210   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -0.0098   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.4889    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170    2.1832   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    1.8833    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    1.8103    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    3.3102    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    2.4506   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.7549   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    0.3446    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.0397   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.9933   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -0.5311   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.4117   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    0.9795    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    1.5132   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.0368   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    1.6976   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    2.9887   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    0.3982    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.8258    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    1.8760    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    3.2410    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932    2.2713    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    2.2345   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -0.0190   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -0.1006   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -1.4492    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.4094    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.5624    3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    1.1302    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    0.0673    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -1.2161    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572    1.7641    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270    0.3883   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715    0.5081    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937   -0.5986   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7810   -0.0219    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0504   -0.8233    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5605   -1.9733    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4180   -2.1075   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0534   -3.7695   -3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756   -3.3177   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -1.7121   -1.5165 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 28 99  1  0
 32100  1  0
 33101  1  0
 35102  1  0
 36103  1  0
 38104  1  0
 41105  1  0
 41106  1  0
 41107  1  0
 42108  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     -22.673  37.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  42.350   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339  36.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.005  37.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.672  36.960   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  37.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  36.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  37.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  36.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  37.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  36.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  37.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  36.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  37.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  36.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  37.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  36.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  37.730   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  36.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  37.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  36.960   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  37.730   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  36.960   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  37.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  36.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  37.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  36.960   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  37.730   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339  36.960   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672  36.960   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.673  37.730   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338  37.730   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  36.960   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005  39.270   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005  37.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673  39.270   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339  40.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004  36.960   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      24.006  40.040   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.004  35.420   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      21.339  41.580   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.670  37.730   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      18.672  35.420   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      17.338  39.270   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   41                                                            
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   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   33                                                       
CONECT   29   31   35                                                       
CONECT   30   32   35   43                                                  
CONECT   31   29   36                                                       
CONECT   32   30   38   44                                                  
CONECT   33   28   42                                                       
CONECT   34   35   37                                                       
CONECT   35   29   30   34                                                  
CONECT   36   31   37   39                                                  
CONECT   37   34   36   41                                                  
CONECT   38   32   40   42                                                  
CONECT   39   36                                                            
CONECT   40   38                                                            
CONECT   41    2   37                                                       
CONECT   42   33   38                                                       
CONECT   43   30                                                            
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

COMPND    HMDB0302975
HETATM    1  C1  UNL     1     -14.353  -3.955  -0.034  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.017  -2.910  -0.875  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.279  -1.566  -0.787  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.252  -1.061   0.600  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.581   0.220   0.889  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.135   0.390   0.751  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.454   0.138  -0.548  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.976   0.527  -0.340  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.240   0.262  -1.630  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.761   0.638  -1.464  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.134  -0.134  -0.371  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.637   0.203  -0.227  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.499   1.643   0.065  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.206   2.196   0.444  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.028   2.052  -0.414  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.518   0.665  -0.526  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.292   0.524  -1.410  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.161   1.357  -0.802  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.061   1.130  -1.672  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.250   1.901  -1.174  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.547   1.496   0.227  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.776   2.144   0.826  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.024   1.801   0.052  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.270   0.315   0.002  1.00  0.00           C  
HETATM   25  C25 UNL     1       5.415  -0.336   1.305  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.444   0.052   2.266  1.00  0.00           C  
HETATM   27  C27 UNL     1       7.888  -0.087   1.953  1.00  0.00           C  
HETATM   28  C28 UNL     1       8.476   0.674   0.838  1.00  0.00           C  
HETATM   29  O1  UNL     1       9.874   0.350   0.785  1.00  0.00           O  
HETATM   30  C29 UNL     1      10.736   0.662   1.770  1.00  0.00           C  
HETATM   31  O2  UNL     1      10.399   1.268   2.802  1.00  0.00           O  
HETATM   32  C30 UNL     1      12.151   0.270   1.630  1.00  0.00           C  
HETATM   33  C31 UNL     1      12.542  -0.376   0.562  1.00  0.00           C  
HETATM   34  C32 UNL     1      13.907  -0.807   0.326  1.00  0.00           C  
HETATM   35  C33 UNL     1      14.948  -0.568   1.187  1.00  0.00           C  
HETATM   36  C34 UNL     1      16.239  -1.013   0.915  1.00  0.00           C  
HETATM   37  C35 UNL     1      16.528  -1.716  -0.236  1.00  0.00           C  
HETATM   38  O3  UNL     1      17.816  -2.164  -0.514  1.00  0.00           O  
HETATM   39  C36 UNL     1      15.499  -1.963  -1.105  1.00  0.00           C  
HETATM   40  O4  UNL     1      15.734  -2.667  -2.277  1.00  0.00           O  
HETATM   41  C37 UNL     1      14.709  -2.948  -3.193  1.00  0.00           C  
HETATM   42  C38 UNL     1      14.225  -1.521  -0.832  1.00  0.00           C  
HETATM   43  H1  UNL     1     -14.991  -4.179   0.845  1.00  0.00           H  
HETATM   44  H2  UNL     1     -14.240  -4.916  -0.600  1.00  0.00           H  
HETATM   45  H3  UNL     1     -13.310  -3.681   0.248  1.00  0.00           H  
HETATM   46  H4  UNL     1     -14.968  -3.201  -1.944  1.00  0.00           H  
HETATM   47  H5  UNL     1     -16.079  -2.768  -0.602  1.00  0.00           H  
HETATM   48  H6  UNL     1     -13.359  -1.617  -1.339  1.00  0.00           H  
HETATM   49  H7  UNL     1     -14.945  -0.839  -1.368  1.00  0.00           H  
HETATM   50  H8  UNL     1     -13.779  -1.846   1.288  1.00  0.00           H  
HETATM   51  H9  UNL     1     -15.323  -0.960   0.967  1.00  0.00           H  
HETATM   52  H10 UNL     1     -14.150   1.079   0.372  1.00  0.00           H  
HETATM   53  H11 UNL     1     -13.829   0.476   1.985  1.00  0.00           H  
HETATM   54  H12 UNL     1     -11.820   1.452   1.060  1.00  0.00           H  
HETATM   55  H13 UNL     1     -11.639  -0.216   1.577  1.00  0.00           H  
HETATM   56  H14 UNL     1     -11.430  -0.980  -0.724  1.00  0.00           H  
HETATM   57  H15 UNL     1     -11.889   0.615  -1.427  1.00  0.00           H  
HETATM   58  H16 UNL     1      -9.942   1.586  -0.061  1.00  0.00           H  
HETATM   59  H17 UNL     1      -9.586  -0.164   0.421  1.00  0.00           H  
HETATM   60  H18 UNL     1      -9.620   0.882  -2.467  1.00  0.00           H  
HETATM   61  H19 UNL     1      -9.355  -0.788  -1.904  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.229   0.444  -2.412  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.716   1.746  -1.294  1.00  0.00           H  
HETATM   64  H22 UNL     1      -7.569   0.094   0.638  1.00  0.00           H  
HETATM   65  H23 UNL     1      -7.255  -1.221  -0.510  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.266  -0.010  -1.304  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.215  -0.489   0.495  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.917   2.183  -0.853  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.231   1.883   0.906  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.988   1.810   1.508  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.358   3.310   0.683  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.250   2.451  -1.451  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.213   2.755  -0.034  1.00  0.00           H  
HETATM   74  H32 UNL     1      -2.242   0.345   0.535  1.00  0.00           H  
HETATM   75  H33 UNL     1      -3.275  -0.040  -0.836  1.00  0.00           H  
HETATM   76  H34 UNL     1      -1.539   0.993  -2.386  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.010  -0.531  -1.479  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.480   2.412  -0.843  1.00  0.00           H  
HETATM   79  H37 UNL     1      -0.025   0.979   0.243  1.00  0.00           H  
HETATM   80  H38 UNL     1       0.802   1.513  -2.682  1.00  0.00           H  
HETATM   81  H39 UNL     1       1.251   0.037  -1.678  1.00  0.00           H  
HETATM   82  H40 UNL     1       3.081   1.698  -1.882  1.00  0.00           H  
HETATM   83  H41 UNL     1       1.959   2.989  -1.245  1.00  0.00           H  
HETATM   84  H42 UNL     1       2.519   0.398   0.314  1.00  0.00           H  
HETATM   85  H43 UNL     1       1.639   1.826   0.835  1.00  0.00           H  
HETATM   86  H44 UNL     1       3.816   1.876   1.879  1.00  0.00           H  
HETATM   87  H45 UNL     1       3.630   3.241   0.754  1.00  0.00           H  
HETATM   88  H46 UNL     1       5.893   2.271   0.547  1.00  0.00           H  
HETATM   89  H47 UNL     1       4.951   2.235  -0.964  1.00  0.00           H  
HETATM   90  H48 UNL     1       6.000  -0.019  -0.734  1.00  0.00           H  
HETATM   91  H49 UNL     1       4.282  -0.101  -0.454  1.00  0.00           H  
HETATM   92  H50 UNL     1       5.599  -1.449   1.078  1.00  0.00           H  
HETATM   93  H51 UNL     1       4.432  -0.409   1.869  1.00  0.00           H  
HETATM   94  H52 UNL     1       6.309  -0.562   3.236  1.00  0.00           H  
HETATM   95  H53 UNL     1       6.289   1.130   2.580  1.00  0.00           H  
HETATM   96  H54 UNL     1       8.513   0.067   2.888  1.00  0.00           H  
HETATM   97  H55 UNL     1       8.042  -1.216   1.790  1.00  0.00           H  
HETATM   98  H56 UNL     1       8.357   1.764   1.052  1.00  0.00           H  
HETATM   99  H57 UNL     1       8.027   0.388  -0.123  1.00  0.00           H  
HETATM  100  H58 UNL     1      12.872   0.508   2.395  1.00  0.00           H  
HETATM  101  H59 UNL     1      11.794  -0.599  -0.191  1.00  0.00           H  
HETATM  102  H60 UNL     1      14.781  -0.022   2.101  1.00  0.00           H  
HETATM  103  H61 UNL     1      17.050  -0.823   1.593  1.00  0.00           H  
HETATM  104  H62 UNL     1      18.560  -1.973   0.138  1.00  0.00           H  
HETATM  105  H63 UNL     1      14.418  -2.107  -3.841  1.00  0.00           H  
HETATM  106  H64 UNL     1      15.053  -3.770  -3.870  1.00  0.00           H  
HETATM  107  H65 UNL     1      13.776  -3.318  -2.721  1.00  0.00           H  
HETATM  108  H66 UNL     1      13.405  -1.712  -1.517  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   78   79
CONECT   19   20   80   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   86   87
CONECT   23   24   88   89
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   94   95
CONECT   27   28   96   97
CONECT   28   29   98   99
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   33  100
CONECT   33   34  101
CONECT   34   35   35   42
CONECT   35   36  102
CONECT   36   37   37  103
CONECT   37   38   39
CONECT   38  104
CONECT   39   40   42   42
CONECT   40   41
CONECT   41  105  106  107
CONECT   42  108
END

HMDB0302975
     RDKit          3D
Octacosyl ferulate
108108  0  0  0  0  0  0  0  0999 V2000
  -14.3531   -3.9550   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0165   -2.9103   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2789   -1.5659   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2517   -1.0606    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5815    0.2198    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1350    0.3902    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4539    0.1378   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9761    0.5273   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2403    0.2625   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7613    0.6384   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339   -0.1342   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.2027   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.6427    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    2.1963    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    2.0520   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.6655   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    0.5237   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    1.3575   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.1303   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    1.9010   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.4962    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    2.1444    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.8012    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.3152    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -0.3357    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    0.0519    2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881   -0.0870    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    0.6737    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8743    0.3503    0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    0.6625    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    1.2685    2.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1514    0.2697    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5424   -0.3762    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -0.8074    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9477   -0.5683    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2388   -1.0134    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5281   -1.7163   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8162   -2.1642   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4986   -1.9626   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7341   -2.6669   -2.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7086   -2.9479   -3.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2246   -1.5207   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9910   -4.1793    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2405   -4.9156   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3100   -3.6806    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9678   -3.2009   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0794   -2.7677   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3586   -1.6173   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9448   -0.8387   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7794   -1.8462    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3233   -0.9603    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1495    1.0793    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8290    0.4759    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8202    1.4517    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6395   -0.2160    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4303   -0.9798   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8893    0.6147   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9423    1.5861   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5862   -0.1641    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6204    0.8819   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3554   -0.7880   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290    0.4440   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163    1.7463   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695    0.0945    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2546   -1.2210   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -0.0098   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.4889    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170    2.1832   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    1.8833    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    1.8103    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    3.3102    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    2.4506   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.7549   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    0.3446    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.0397   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.9933   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -0.5311   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.4117   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    0.9795    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    1.5132   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.0368   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    1.6976   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    2.9887   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    0.3982    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.8258    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    1.8760    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    3.2410    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932    2.2713    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    2.2345   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -0.0190   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -0.1006   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -1.4492    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.4094    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.5624    3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    1.1302    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    0.0673    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -1.2161    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572    1.7641    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270    0.3883   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715    0.5081    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937   -0.5986   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7810   -0.0219    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0504   -0.8233    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5605   -1.9733    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4180   -2.1075   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0534   -3.7695   -3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756   -3.3177   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -1.7121   -1.5165 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
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 20 21  1  0
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 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  1  0
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 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
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 39 42  2  0
 42 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
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 42108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator
Octacosyl ferulic acid	Generator

Chemical Formula

C₃₈H₆₆O₄

Average Molecular Weight

586.942

Monoisotopic Molecular Weight

586.496110605

IUPAC Name

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

Traditional Name

octacosyl (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)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+

InChI Key

PIGLOISSVVAGBD-NHQGMKOOSA-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

Exogenous (HMDB: HMDB0302975)

Food

Vegetable

Tuber

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	10.78	ALOGPS
logP	14.05	ChemAxon
logS	-7.6	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	31	ChemAxon
Refractivity	180.57 m³·mol⁻¹	ChemAxon
Polarizability	79.27 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]+	256.92	32859911
AllCCS	[M+H-H2O]+	255.93	32859911
AllCCS	[M+Na]+	258.064	32859911
AllCCS	[M+NH4]+	257.813	32859911
AllCCS	[M-H]-	244.896	32859911
AllCCS	[M+Na-2H]-	250.448	32859911
AllCCS	[M+HCOO]-	256.652	32859911
DeepCCS	[M+H]+	240.197	30932474
DeepCCS	[M-H]-	237.801	30932474
DeepCCS	[M-2H]-	270.685	30932474
DeepCCS	[M+Na]+	246.109	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 - Octacosyl ferulate 10V, Positive-QTOF	splash10-000i-0503190000-abc3f78dd64b6f7ffc6f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 20V, Positive-QTOF	splash10-002f-1925010000-307a07d9ca00008732af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 40V, Positive-QTOF	splash10-01p6-6956000000-e1dfe1dd85606ebdf5f5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 10V, Negative-QTOF	splash10-002r-0901180000-53cef2ac928fc63701d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 20V, Negative-QTOF	splash10-004l-0900110000-8fa2ddc8df21a7710d6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 40V, Negative-QTOF	splash10-004i-0901100000-87ff83f6c38b9cb0472a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 10V, Positive-QTOF	splash10-000b-2901040000-7a3037a06ba10b98c74f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 20V, Positive-QTOF	splash10-0a4m-9802030000-49cb758d47188ed7556b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 40V, Positive-QTOF	splash10-052b-6901000000-c22ab4f52e1523d802f4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 10V, Negative-QTOF	splash10-000i-0400090000-f5e59b7351fc3214bba4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 20V, Negative-QTOF	splash10-0080-0900200000-fe0bab9b0cdc6528b4c9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosyl ferulate 40V, Negative-QTOF	splash10-001i-1900010000-fd0cd5661a95d093fac3	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

FDB007129

KNApSAcK ID

C00019063

Chemspider ID

4675330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5743442

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 Octacosyl ferulate (HMDB0302975)

MOL for HMDB0302975 (Octacosyl ferulate)

3D MOL for HMDB0302975 (Octacosyl ferulate)

3D SDF for HMDB0302975 (Octacosyl ferulate)

3D-SDF for HMDB0302975 (Octacosyl ferulate)

PDB for HMDB0302975 (Octacosyl ferulate)

3D PDB for HMDB0302975 (Octacosyl ferulate)

SMILES for HMDB0302975 (Octacosyl ferulate)

INCHI for HMDB0302975 (Octacosyl ferulate)

Structure for HMDB0302975 (Octacosyl ferulate)

3D Structure for HMDB0302975 (Octacosyl ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra