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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:49 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030751

Secondary Accession Numbers

HMDB30751

Metabolite Identification

Common Name

1,26-Hexacosanediol diferulate

Description

1,26-Hexacosanediol diferulate 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. 1,26-Hexacosanediol diferulate has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and oats (Avena sativa). This could make 1,26-hexacosanediol diferulate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,26-Hexacosanediol diferulate.

Structure

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


  Mrv0541 05061305292D          

 54 55  0  0  0  0            999 V2000
   22.1486    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 31 27  2  0  0  0  0
 32 28  2  0  0  0  0
 33 29  2  0  0  0  0
 34 30  2  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 39 27  1  0  0  0  0
 39 29  1  0  0  0  0
 39 37  2  0  0  0  0
 40 28  1  0  0  0  0
 40 30  1  0  0  0  0
 40 38  2  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 37  1  0  0  0  0
 43 41  2  0  0  0  0
 44 38  1  0  0  0  0
 44 42  2  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 41  1  0  0  0  0
 48 42  1  0  0  0  0
 49 45  2  0  0  0  0
 50 46  2  0  0  0  0
 51  1  1  0  0  0  0
 51 43  1  0  0  0  0
 52  2  1  0  0  0  0
 52 44  1  0  0  0  0
 53 35  1  0  0  0  0
 53 45  1  0  0  0  0
 54 36  1  0  0  0  0
 54 46  1  0  0  0  0
M  END

HMDB0030751
     RDKit          3D
1,26-Hexacosanediol diferulate
124125  0  0  0  0  0  0  0  0999 V2000
  -15.4783   -3.7496   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8870   -4.5843   -1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9766   -4.0083   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6812   -2.6746   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7940   -2.0304    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5567   -0.6091   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7585    0.1286    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5891    1.5584    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2360    2.0922   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7463    2.3156    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5848    3.7201    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0152    3.9097   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6518    3.2621   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    3.8935    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    3.3893    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    1.9248    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    1.4611    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    2.1696    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.7263    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.2816    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.1139    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6577    2.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.3569    2.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.9394    3.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -2.2090    2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -2.2638    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.8818    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -2.0014   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.2355   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.3322   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.5898   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    0.8575   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    1.8105   -2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    1.7224   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    2.7701   -3.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235    2.9406   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    1.8061   -2.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6909    1.9206   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    3.0396   -0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683    0.8418   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4690    1.0167   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    0.0190    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3297    0.3618    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035   -0.5561    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1575   -1.8536    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -2.8340    2.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201   -2.2262    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2234   -3.5761    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816   -3.9635   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3785   -1.2839    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1881   -2.8065    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4525   -4.1501    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3553   -4.7588    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6596   -6.1157    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7289   -3.1947   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1419   -2.9877   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0347   -4.4161   -3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1628   -2.0743   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0882   -0.0711   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2130   -0.3644    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9951    4.1395    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6143    4.1734    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8307    5.0174   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6480    3.5701   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129    2.1588   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3328    3.5527   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7651    4.9940    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757    3.6879    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    4.0146    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    3.5538   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328    1.3009   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515    1.7030    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    1.6194   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    0.3718    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    3.2743    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.9032    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    1.9841    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    2.3343    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    0.1110    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.3831    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.2137    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -1.1871    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.7737    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.4818    3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.1363    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.6496    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.9290    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -1.0823    4.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -2.6849    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9776    3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -3.3264    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -1.6658    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8258    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -2.5745    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -1.5777   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -3.0778   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.7166   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -0.2316   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -2.3900   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.8672   -3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.9959   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -0.7944   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    1.1972   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    0.9522   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    1.6220   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    2.8315   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    1.8098   -4.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.7308   -3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.7835   -4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305292D          

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 53 35  1  0  0  0  0
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 54 36  1  0  0  0  0
 54 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030751

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O8/c1-51-43-37-39(27-31-41(43)47)29-33-45(49)53-35-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(50)34-30-40-28-32-42(48)44(38-40)52-2/h27-34,37-38,47-48H,3-26,35-36H2,1-2H3/b33-29+,34-30+

> <INCHI_KEY>
CWBAUBYZOXBMBF-BNRZXNFUSA-N

> <FORMULA>
C46H70O8

> <MOLECULAR_WEIGHT>
751.0432

> <EXACT_MASS>
750.507069216

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
95.21087197983873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
14.294462220666666

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.16883689042575

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.566776899097789

> <JCHEM_PKA_STRONGEST_BASIC>
-4.587682067289761

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
221.3092

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
26-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030751
     RDKit          3D
1,26-Hexacosanediol diferulate
124125  0  0  0  0  0  0  0  0999 V2000
  -15.4783   -3.7496   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8870   -4.5843   -1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9766   -4.0083   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6812   -2.6746   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7940   -2.0304    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5567   -0.6091   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7585    0.1286    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5891    1.5584    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2360    2.0922   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7463    2.3156    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5848    3.7201    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0152    3.9097   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6518    3.2621   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    3.8935    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    3.3893    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    1.9248    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    1.4611    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    2.1696    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.7263    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.2816    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.1139    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6577    2.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.3569    2.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.9394    3.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -2.2090    2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -2.2638    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.8818    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -2.0014   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.2355   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.3322   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.5898   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    0.8575   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    1.8105   -2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    1.7224   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    2.7701   -3.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235    2.9406   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    1.8061   -2.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6909    1.9206   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    3.0396   -0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683    0.8418   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4690    1.0167   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    0.0190    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3297    0.3618    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035   -0.5561    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1575   -1.8536    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -2.8340    2.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201   -2.2262    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2234   -3.5761    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816   -3.9635   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3785   -1.2839    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1881   -2.8065    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4525   -4.1501    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3553   -4.7588    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6596   -6.1157    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7289   -3.1947   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6061    4.0146    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    3.5538   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3233    1.6194   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2142    1.9032    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    1.9841    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3225    0.2137    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -1.1871    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.7737    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.4818    3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.1363    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.6496    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.9290    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -1.0823    4.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -2.6849    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9776    3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -3.3264    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -1.6658    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8258    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -2.5745    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -1.5777   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -3.0778   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.7166   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -0.2316   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -2.3900   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.8672   -3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.9959   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -0.7944   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    1.1972   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    0.9522   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    1.6220   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    2.8315   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    1.8098   -4.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.7308   -3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.7835   -4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    2.5193   -4.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    3.3783   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739    3.7195   -3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869   -0.1222   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4914    2.0399    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3466    1.3925    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9391   -0.2713    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9719   -3.7667    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3029   -3.4802   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1551   -5.0747   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5435   -3.5684   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   -1.5587   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4929   -2.3578    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0079   -4.7996    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2161   -6.6929    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      41.344  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.677   8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.344   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.010   9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      42.678   9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      34.676   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      40.010  10.780   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      33.342   6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1   51                                                            
CONECT    2   52                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   35                                                       
CONECT   26   24   36                                                       
CONECT   27   31   39                                                       
CONECT   28   32   40                                                       
CONECT   29   33   39                                                       
CONECT   30   34   40                                                       
CONECT   31   27   41                                                       
CONECT   32   28   42                                                       
CONECT   33   29   45                                                       
CONECT   34   30   46                                                       
CONECT   35   25   53                                                       
CONECT   36   26   54                                                       
CONECT   37   39   43                                                       
CONECT   38   40   44                                                       
CONECT   39   27   29   37                                                  
CONECT   40   28   30   38                                                  
CONECT   41   31   43   47                                                  
CONECT   42   32   44   48                                                  
CONECT   43   37   41   51                                                  
CONECT   44   38   42   52                                                  
CONECT   45   33   49   53                                                  
CONECT   46   34   50   54                                                  
CONECT   47   41                                                            
CONECT   48   42                                                            
CONECT   49   45                                                            
CONECT   50   46                                                            
CONECT   51    1   43                                                       
CONECT   52    2   44                                                       
CONECT   53   35   45                                                       
CONECT   54   36   46                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

COMPND    HMDB0030751
HETATM    1  C1  UNL     1     -15.478  -3.750  -2.643  1.00  0.00           C  
HETATM    2  O1  UNL     1     -14.887  -4.584  -1.675  1.00  0.00           O  
HETATM    3  C2  UNL     1     -13.977  -4.008  -0.772  1.00  0.00           C  
HETATM    4  C3  UNL     1     -13.681  -2.675  -0.833  1.00  0.00           C  
HETATM    5  C4  UNL     1     -12.794  -2.030   0.023  1.00  0.00           C  
HETATM    6  C5  UNL     1     -12.557  -0.609  -0.117  1.00  0.00           C  
HETATM    7  C6  UNL     1     -11.758   0.129   0.615  1.00  0.00           C  
HETATM    8  C7  UNL     1     -11.589   1.558   0.396  1.00  0.00           C  
HETATM    9  O2  UNL     1     -12.236   2.092  -0.527  1.00  0.00           O  
HETATM   10  O3  UNL     1     -10.746   2.316   1.173  1.00  0.00           O  
HETATM   11  C8  UNL     1     -10.585   3.720   0.951  1.00  0.00           C  
HETATM   12  C9  UNL     1     -10.015   3.910  -0.414  1.00  0.00           C  
HETATM   13  C10 UNL     1      -8.652   3.262  -0.602  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.699   3.894   0.368  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.299   3.389   0.303  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.144   1.925   0.585  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.696   1.461   0.524  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.848   2.170   1.526  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.379   1.726   1.499  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.207   0.282   1.802  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.728  -0.114   1.764  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.005   0.658   2.798  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.454   0.357   2.926  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.912  -0.939   3.380  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.659  -2.209   2.697  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.150  -2.264   1.248  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.595  -1.882   1.201  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.152  -2.001  -0.185  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.304  -1.236  -1.159  1.00  0.00           C  
HETATM   30  C27 UNL     1       3.937  -1.332  -2.501  1.00  0.00           C  
HETATM   31  C28 UNL     1       5.252  -0.590  -2.549  1.00  0.00           C  
HETATM   32  C29 UNL     1       4.942   0.858  -2.357  1.00  0.00           C  
HETATM   33  C30 UNL     1       6.092   1.810  -2.394  1.00  0.00           C  
HETATM   34  C31 UNL     1       6.915   1.722  -3.654  1.00  0.00           C  
HETATM   35  C32 UNL     1       7.958   2.770  -3.773  1.00  0.00           C  
HETATM   36  C33 UNL     1       8.923   2.941  -2.685  1.00  0.00           C  
HETATM   37  O4  UNL     1       9.727   1.806  -2.371  1.00  0.00           O  
HETATM   38  C34 UNL     1      10.691   1.921  -1.374  1.00  0.00           C  
HETATM   39  O5  UNL     1      10.798   3.040  -0.809  1.00  0.00           O  
HETATM   40  C35 UNL     1      11.568   0.842  -0.950  1.00  0.00           C  
HETATM   41  C36 UNL     1      12.469   1.017  -0.007  1.00  0.00           C  
HETATM   42  C37 UNL     1      13.391   0.019   0.496  1.00  0.00           C  
HETATM   43  C38 UNL     1      14.330   0.362   1.473  1.00  0.00           C  
HETATM   44  C39 UNL     1      15.204  -0.556   1.995  1.00  0.00           C  
HETATM   45  C40 UNL     1      15.157  -1.854   1.547  1.00  0.00           C  
HETATM   46  O6  UNL     1      16.020  -2.834   2.041  1.00  0.00           O  
HETATM   47  C41 UNL     1      14.220  -2.226   0.564  1.00  0.00           C  
HETATM   48  O7  UNL     1      14.223  -3.576   0.153  1.00  0.00           O  
HETATM   49  C42 UNL     1      13.282  -3.963  -0.818  1.00  0.00           C  
HETATM   50  C43 UNL     1      13.378  -1.284   0.078  1.00  0.00           C  
HETATM   51  C44 UNL     1     -12.188  -2.807   0.981  1.00  0.00           C  
HETATM   52  C45 UNL     1     -12.453  -4.150   1.082  1.00  0.00           C  
HETATM   53  C46 UNL     1     -13.355  -4.759   0.198  1.00  0.00           C  
HETATM   54  O8  UNL     1     -13.660  -6.116   0.255  1.00  0.00           O  
HETATM   55  H1  UNL     1     -14.729  -3.195  -3.251  1.00  0.00           H  
HETATM   56  H2  UNL     1     -16.142  -2.988  -2.162  1.00  0.00           H  
HETATM   57  H3  UNL     1     -16.035  -4.416  -3.331  1.00  0.00           H  
HETATM   58  H4  UNL     1     -14.163  -2.074  -1.597  1.00  0.00           H  
HETATM   59  H5  UNL     1     -13.088  -0.071  -0.912  1.00  0.00           H  
HETATM   60  H6  UNL     1     -11.213  -0.364   1.410  1.00  0.00           H  
HETATM   61  H7  UNL     1      -9.995   4.140   1.763  1.00  0.00           H  
HETATM   62  H8  UNL     1     -11.614   4.173   1.037  1.00  0.00           H  
HETATM   63  H9  UNL     1      -9.831   5.017  -0.530  1.00  0.00           H  
HETATM   64  H10 UNL     1     -10.648   3.570  -1.247  1.00  0.00           H  
HETATM   65  H11 UNL     1      -8.713   2.159  -0.530  1.00  0.00           H  
HETATM   66  H12 UNL     1      -8.333   3.553  -1.636  1.00  0.00           H  
HETATM   67  H13 UNL     1      -7.765   4.994   0.242  1.00  0.00           H  
HETATM   68  H14 UNL     1      -8.076   3.688   1.397  1.00  0.00           H  
HETATM   69  H15 UNL     1      -5.606   4.015   0.923  1.00  0.00           H  
HETATM   70  H16 UNL     1      -5.926   3.554  -0.754  1.00  0.00           H  
HETATM   71  H17 UNL     1      -6.733   1.301  -0.119  1.00  0.00           H  
HETATM   72  H18 UNL     1      -6.551   1.703   1.599  1.00  0.00           H  
HETATM   73  H19 UNL     1      -4.323   1.619  -0.504  1.00  0.00           H  
HETATM   74  H20 UNL     1      -4.702   0.372   0.707  1.00  0.00           H  
HETATM   75  H21 UNL     1      -3.907   3.274   1.496  1.00  0.00           H  
HETATM   76  H22 UNL     1      -4.214   1.903   2.563  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.941   1.984   0.491  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.816   2.334   2.238  1.00  0.00           H  
HETATM   79  H25 UNL     1      -2.577   0.111   2.851  1.00  0.00           H  
HETATM   80  H26 UNL     1      -2.774  -0.383   1.096  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.322   0.214   0.752  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.607  -1.187   1.779  1.00  0.00           H  
HETATM   83  H29 UNL     1      -0.134   1.774   2.644  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.450   0.482   3.829  1.00  0.00           H  
HETATM   85  H31 UNL     1       1.874   1.136   3.663  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.929   0.650   1.924  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.039  -0.929   3.613  1.00  0.00           H  
HETATM   88  H34 UNL     1       1.499  -1.082   4.447  1.00  0.00           H  
HETATM   89  H35 UNL     1       0.686  -2.685   2.784  1.00  0.00           H  
HETATM   90  H36 UNL     1       2.365  -2.978   3.205  1.00  0.00           H  
HETATM   91  H37 UNL     1       2.045  -3.326   0.936  1.00  0.00           H  
HETATM   92  H38 UNL     1       1.496  -1.666   0.595  1.00  0.00           H  
HETATM   93  H39 UNL     1       3.750  -0.826   1.540  1.00  0.00           H  
HETATM   94  H40 UNL     1       4.200  -2.574   1.856  1.00  0.00           H  
HETATM   95  H41 UNL     1       5.187  -1.578  -0.210  1.00  0.00           H  
HETATM   96  H42 UNL     1       4.154  -3.078  -0.466  1.00  0.00           H  
HETATM   97  H43 UNL     1       2.280  -1.717  -1.256  1.00  0.00           H  
HETATM   98  H44 UNL     1       3.146  -0.232  -0.760  1.00  0.00           H  
HETATM   99  H45 UNL     1       4.110  -2.390  -2.821  1.00  0.00           H  
HETATM  100  H46 UNL     1       3.293  -0.867  -3.308  1.00  0.00           H  
HETATM  101  H47 UNL     1       6.014  -0.996  -1.869  1.00  0.00           H  
HETATM  102  H48 UNL     1       5.654  -0.794  -3.582  1.00  0.00           H  
HETATM  103  H49 UNL     1       4.123   1.197  -3.016  1.00  0.00           H  
HETATM  104  H50 UNL     1       4.517   0.952  -1.313  1.00  0.00           H  
HETATM  105  H51 UNL     1       6.713   1.622  -1.484  1.00  0.00           H  
HETATM  106  H52 UNL     1       5.695   2.831  -2.255  1.00  0.00           H  
HETATM  107  H53 UNL     1       6.242   1.810  -4.524  1.00  0.00           H  
HETATM  108  H54 UNL     1       7.412   0.731  -3.754  1.00  0.00           H  
HETATM  109  H55 UNL     1       7.525   3.784  -4.014  1.00  0.00           H  
HETATM  110  H56 UNL     1       8.543   2.519  -4.713  1.00  0.00           H  
HETATM  111  H57 UNL     1       8.502   3.378  -1.749  1.00  0.00           H  
HETATM  112  H58 UNL     1       9.674   3.720  -3.016  1.00  0.00           H  
HETATM  113  H59 UNL     1      11.487  -0.122  -1.412  1.00  0.00           H  
HETATM  114  H60 UNL     1      12.491   2.040   0.420  1.00  0.00           H  
HETATM  115  H61 UNL     1      14.347   1.392   1.812  1.00  0.00           H  
HETATM  116  H62 UNL     1      15.939  -0.271   2.768  1.00  0.00           H  
HETATM  117  H63 UNL     1      15.972  -3.767   1.710  1.00  0.00           H  
HETATM  118  H64 UNL     1      12.303  -3.480  -0.543  1.00  0.00           H  
HETATM  119  H65 UNL     1      13.155  -5.075  -0.844  1.00  0.00           H  
HETATM  120  H66 UNL     1      13.543  -3.568  -1.819  1.00  0.00           H  
HETATM  121  H67 UNL     1      12.647  -1.559  -0.694  1.00  0.00           H  
HETATM  122  H68 UNL     1     -11.493  -2.358   1.664  1.00  0.00           H  
HETATM  123  H69 UNL     1     -12.008  -4.800   1.804  1.00  0.00           H  
HETATM  124  H70 UNL     1     -13.216  -6.693   0.963  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4   53
CONECT    4    5   58
CONECT    5    6   51   51
CONECT    6    7    7   59
CONECT    7    8   60
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20   77   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   83   84
CONECT   23   24   85   86
CONECT   24   25   87   88
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   41  113
CONECT   41   42  114
CONECT   42   43   43   50
CONECT   43   44  115
CONECT   44   45   45  116
CONECT   45   46   47
CONECT   46  117
CONECT   47   48   50   50
CONECT   48   49
CONECT   49  118  119  120
CONECT   50  121
CONECT   51   52  122
CONECT   52   53   53  123
CONECT   53   54
CONECT   54  124
END

HMDB0030751
     RDKit          3D
1,26-Hexacosanediol diferulate
124125  0  0  0  0  0  0  0  0999 V2000
  -15.4783   -3.7496   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8870   -4.5843   -1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9766   -4.0083   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6812   -2.6746   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7940   -2.0304    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5567   -0.6091   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7585    0.1286    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5891    1.5584    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2360    2.0922   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7463    2.3156    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5848    3.7201    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0152    3.9097   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6518    3.2621   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    3.8935    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    3.3893    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    1.9248    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    1.4611    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    2.1696    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.7263    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.2816    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.1139    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6577    2.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.3569    2.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.9394    3.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -2.2090    2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -2.2638    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.8818    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -2.0014   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.2355   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.3322   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.5898   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    0.8575   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    1.8105   -2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    1.7224   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    2.7701   -3.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235    2.9406   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    1.8061   -2.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6909    1.9206   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    3.0396   -0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683    0.8418   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4690    1.0167   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    0.0190    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3297    0.3618    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035   -0.5561    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1575   -1.8536    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -2.8340    2.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201   -2.2262    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2234   -3.5761    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816   -3.9635   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3785   -1.2839    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1881   -2.8065    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4525   -4.1501    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3553   -4.7588    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6596   -6.1157    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7289   -3.1947   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1419   -2.9877   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0347   -4.4161   -3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1628   -2.0743   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0882   -0.0711   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2130   -0.3644    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9951    4.1395    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6143    4.1734    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8307    5.0174   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6480    3.5701   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129    2.1588   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3328    3.5527   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7651    4.9940    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757    3.6879    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    4.0146    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    3.5538   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328    1.3009   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515    1.7030    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    1.6194   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    0.3718    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    3.2743    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.9032    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    1.9841    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    2.3343    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    0.1110    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.3831    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.2137    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -1.1871    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.7737    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6739    3.7195   -3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869   -0.1222   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9391   -0.2713    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9719   -3.7667    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3029   -3.4802   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1551   -5.0747   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5435   -3.5684   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   -1.5587   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4929   -2.3578    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0079   -4.7996    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2161   -6.6929    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,26-Hexacosanediol diferulic acid	Generator
26-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₆H₇₀O₈

Average Molecular Weight

751.0432

Monoisotopic Molecular Weight

750.507069216

IUPAC Name

26-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

26-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C46H70O8/c1-51-43-37-39(27-31-41(43)47)29-33-45(49)53-35-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(50)34-30-40-28-32-42(48)44(38-40)52-2/h27-34,37-38,47-48H,3-26,35-36H2,1-2H3/b33-29+,34-30+

InChI Key

CWBAUBYZOXBMBF-BNRZXNFUSA-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
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030751)

Cellular substructure

Membrane (HMDB: HMDB0030751)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030751)

Source

Endogenous

Endogenous (HMDB: HMDB0030751)

Plant

Plant (HMDB: HMDB0030751)
Poaceae (HMDB: HMDB0030751)

Exogenous

Food

Food (HMDB: HMDB0030751)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	91 - 93.5 °C	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
Water Solubility	2.2e-05 g/L	ALOGPS
logP	9.78	ALOGPS
logP	14.29	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	221.31 m³·mol⁻¹	ChemAxon
Polarizability	95.21 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	275.995	30932474
DeepCCS	[M-H]-	273.582	30932474
DeepCCS	[M-2H]-	306.99	30932474
DeepCCS	[M+Na]+	283.492	30932474
AllCCS	[M+H]+	267.8	32859911
AllCCS	[M+H-H2O]+	267.4	32859911
AllCCS	[M+NH4]+	268.2	32859911
AllCCS	[M+Na]+	268.3	32859911
AllCCS	[M-H]-	279.2	32859911
AllCCS	[M+Na-2H]-	286.1	32859911
AllCCS	[M+HCOO]-	293.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,26-Hexacosanediol diferulate	COC1=C(O)C=CC(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1	8358.4	Standard polar	33892256
1,26-Hexacosanediol diferulate	COC1=C(O)C=CC(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1	5440.1	Standard non polar	33892256
1,26-Hexacosanediol diferulate	COC1=C(O)C=CC(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1	6181.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,26-Hexacosanediol diferulate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-2963020000-036e7eeb027b039ffc59	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,26-Hexacosanediol diferulate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,26-Hexacosanediol diferulate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,26-Hexacosanediol diferulate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 10V, Positive-QTOF	splash10-0udi-0500030900-60eae980cc6cf3b480f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 20V, Positive-QTOF	splash10-004i-0913031100-66003dc41190f7fa13aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 40V, Positive-QTOF	splash10-004s-0958760000-da948b07bb5023bdd817	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 10V, Negative-QTOF	splash10-002b-0900020800-973ab6e2367b6c9ea5a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 20V, Negative-QTOF	splash10-004l-0900010100-de4d6111d8c733d62019	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 40V, Negative-QTOF	splash10-004l-0900000000-f37f54a22ff28f1e52a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 10V, Negative-QTOF	splash10-0002-0300000900-c760808c33aec63bcfb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 20V, Negative-QTOF	splash10-00ar-0900000200-9fe7b5fda1549ee1b107	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 40V, Negative-QTOF	splash10-000t-0900001000-881ea09db2f12d6c924e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 10V, Positive-QTOF	splash10-0fb9-0900010800-946c742e82f68a49dc90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 20V, Positive-QTOF	splash10-0a4j-0900151500-3eba9a0ca954b3a5620f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol diferulate 40V, Positive-QTOF	splash10-0f9j-0901310000-fb97c846e5955f0e5247	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB002683

KNApSAcK ID

Not Available

Chemspider ID

30776850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129681811

PDB ID

Not Available

ChEBI ID

168609

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,26-Hexacosanediol diferulate (HMDB0030751)

MOL for HMDB0030751 (1,26-Hexacosanediol diferulate)

3D MOL for HMDB0030751 (1,26-Hexacosanediol diferulate)

3D SDF for HMDB0030751 (1,26-Hexacosanediol diferulate)

3D-SDF for HMDB0030751 (1,26-Hexacosanediol diferulate)

PDB for HMDB0030751 (1,26-Hexacosanediol diferulate)

3D PDB for HMDB0030751 (1,26-Hexacosanediol diferulate)

SMILES for HMDB0030751 (1,26-Hexacosanediol diferulate)

INCHI for HMDB0030751 (1,26-Hexacosanediol diferulate)

Structure for HMDB0030751 (1,26-Hexacosanediol diferulate)

3D Structure for HMDB0030751 (1,26-Hexacosanediol diferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra