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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:20:57 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038064

Secondary Accession Numbers

HMDB38064

Metabolite Identification

Common Name

1,28-Dicaffeoyloctacosanediol

Description

1,28-Dicaffeoyloctacosanediol 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. 1,28-Dicaffeoyloctacosanediol 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 1,28-dicaffeoyloctacosanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,28-Dicaffeoyloctacosanediol.

Structure

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


  Mrv0541 05061310122D          

 54 55  0  0  0  0            999 V2000
    9.2881    3.7125    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
   10.0026    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
   10.7171    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
   11.4315    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
   12.1460    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
   12.8605    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
   13.5749    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
   14.2894    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
   15.0039    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
   15.7184    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
   16.4328    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
   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
   17.8618    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
   22.8631    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
   21.4341    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
   23.5775    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
   20.7197    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
   18.5762    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
   22.1486    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
   22.1486    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
   23.5775    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
   22.8631    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
   20.0052    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
   24.2920    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
   22.8631    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
   20.0052    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
   19.2907    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 45  2  0  0  0  0
 52 46  2  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

HMDB0038064
     RDKit          3D
1,28-Dicaffeoyloctacosanediol
124125  0  0  0  0  0  0  0  0999 V2000
  -12.7816    1.3233   -0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0822    0.3618   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1900    0.4797    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5824   -0.4868    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6834   -0.3927    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4130    0.7492    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4782    0.8216    3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8267   -0.2835    4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8863   -0.1969    5.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0899   -1.4222    4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4548   -2.5235    4.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0315   -1.4955    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3597   -0.7499   -0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3202   -1.1966   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3440   -1.3804   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5831   -0.2143   -3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5951    0.8949   -3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1958    0.4265   -3.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3200    1.6300   -3.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    1.4650   -4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529    0.5141   -3.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    0.7975   -2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.2283   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -0.2669   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -1.1943   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8638   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    0.5385    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    0.7829   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.0432   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    0.1445    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.7571    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.6392    2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -1.4472    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.1376    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.1419    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -0.9281    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    0.3927    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197    0.5254    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    1.8417    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0940    1.9853    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302    0.8881    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2683    1.1391    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3525    0.3454    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1199   -0.6382    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956    0.6711    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7570   -0.0285    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1163    0.2406    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4399    1.2926   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7591    1.5238   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7855    0.7035   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0978    0.9219   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4636   -0.3522    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4940   -1.1810    0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1575   -0.5749    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7221    1.4135    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0000   -1.4178    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2065    1.6647    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0308    1.7440    3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3915    0.6741    5.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9481   -3.3935    4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4958   -2.4185    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9820   -2.1800   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4119   -0.5374   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3133   -1.7727   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786   -2.2760   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5522   -0.5459   -4.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6470    0.1401   -3.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8977    1.6230   -4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410    1.4815   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.3943   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396    0.0010   -4.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    2.0514   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8004    2.4038   -4.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334    2.4913   -4.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    1.2287   -5.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4571   -0.5293   -3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    0.5693   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.7826   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7557    0.9125   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -1.2130   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7530   -0.6384   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.2469   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.1719   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.9488    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -1.5959    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.3086   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    0.6834    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5441   -0.1921    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    1.1838    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.5924    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   -1.8016    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -0.9364    3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.4543    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.5663    3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -2.5338    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -0.1273    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -1.8568    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.1808    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -2.0237    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7350   -1.7801    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -0.9920   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310122D          

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M  END
> <DATABASE_ID>
HMDB0038064

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+

> <INCHI_KEY>
IXOGPOOZKLHKNF-BNRZXNFUSA-N

> <FORMULA>
C46H70O8

> <MOLECULAR_WEIGHT>
751.0432

> <EXACT_MASS>
750.507069216

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
95.38479977192404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
9.71

> <JCHEM_LOGP>
14.891811438666668

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509331328897071

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907613943661168

> <JCHEM_PKA_STRONGEST_BASIC>
-6.28375993218878

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
221.54660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038064
     RDKit          3D
1,28-Dicaffeoyloctacosanediol
124125  0  0  0  0  0  0  0  0999 V2000
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  -14.0000   -1.4178    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2065    1.6647    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0308    1.7440    3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3915    0.6741    5.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9481   -3.3935    4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4958   -2.4185    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9820   -2.1800   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4119   -0.5374   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3133   -1.7727   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786   -2.2760   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5522   -0.5459   -4.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6470    0.1401   -3.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8977    1.6230   -4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410    1.4815   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.3943   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396    0.0010   -4.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    2.0514   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8004    2.4038   -4.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334    2.4913   -4.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    1.2287   -5.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4571   -0.5293   -3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    0.5693   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.7826   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7557    0.9125   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -1.2130   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574   -0.0868   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    0.7316   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.6384   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.2469   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.1719   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.9488    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -1.5959    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.3086   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    0.6834    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    0.6980   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    1.8523   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    0.3242   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -1.1179   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.1921    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    1.1838    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.5924    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   -1.8016    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -0.9364    3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.4543    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.5663    3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -2.5338    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -0.1273    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -1.8568    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.1808    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -2.0237    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7350   -1.7801    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -0.9920   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951    1.2062    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    0.5218    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181    0.5622   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6605   -0.3406    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    2.6971    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168    1.9089    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5461    2.9577    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2278    1.8876   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6132   -0.0750    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    0.8312    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8178    1.5315   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5835   -0.8914    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6663    1.9545   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0242    2.3492   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8657    0.3507   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2672   -1.9575    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8968   -1.4097    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  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      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672   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      20.005   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      21.339   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      22.673   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      24.006   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      25.340   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      26.674   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      28.007   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      29.341   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      30.675   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      32.008   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      33.342   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      42.678   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      40.010   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      44.011   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      38.677   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      34.676   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      41.344   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      41.344   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      44.011   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      42.678   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      37.343   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      45.345   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      42.678  10.780   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      37.343   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      36.009   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    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    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   49                                                  
CONECT   44   38   42   50                                                  
CONECT   45   33   51   53                                                  
CONECT   46   34   52   54                                                  
CONECT   47   41                                                            
CONECT   48   42                                                            
CONECT   49   43                                                            
CONECT   50   44                                                            
CONECT   51   45                                                            
CONECT   52   46                                                            
CONECT   53   35   45                                                       
CONECT   54   36   46                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

COMPND    HMDB0038064
HETATM    1  O1  UNL     1     -12.782   1.323  -1.000  1.00  0.00           O  
HETATM    2  C1  UNL     1     -13.082   0.362  -0.275  1.00  0.00           C  
HETATM    3  C2  UNL     1     -14.190   0.480   0.652  1.00  0.00           C  
HETATM    4  C3  UNL     1     -14.582  -0.487   1.446  1.00  0.00           C  
HETATM    5  C4  UNL     1     -15.683  -0.393   2.380  1.00  0.00           C  
HETATM    6  C5  UNL     1     -16.413   0.749   2.535  1.00  0.00           C  
HETATM    7  C6  UNL     1     -17.478   0.822   3.435  1.00  0.00           C  
HETATM    8  C7  UNL     1     -17.827  -0.283   4.206  1.00  0.00           C  
HETATM    9  O2  UNL     1     -18.886  -0.197   5.095  1.00  0.00           O  
HETATM   10  C8  UNL     1     -17.090  -1.422   4.043  1.00  0.00           C  
HETATM   11  O3  UNL     1     -17.455  -2.523   4.826  1.00  0.00           O  
HETATM   12  C9  UNL     1     -16.032  -1.496   3.149  1.00  0.00           C  
HETATM   13  O4  UNL     1     -12.360  -0.750  -0.387  1.00  0.00           O  
HETATM   14  C10 UNL     1     -11.320  -1.197  -1.114  1.00  0.00           C  
HETATM   15  C11 UNL     1     -11.344  -1.380  -2.563  1.00  0.00           C  
HETATM   16  C12 UNL     1     -11.583  -0.214  -3.447  1.00  0.00           C  
HETATM   17  C13 UNL     1     -10.595   0.895  -3.396  1.00  0.00           C  
HETATM   18  C14 UNL     1      -9.196   0.426  -3.832  1.00  0.00           C  
HETATM   19  C15 UNL     1      -8.320   1.630  -3.768  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.918   1.465  -4.190  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.053   0.514  -3.458  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.827   0.798  -2.015  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.897  -0.228  -1.366  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.568  -0.267  -2.037  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.560  -1.194  -1.453  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.197  -0.864  -0.018  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.638   0.538   0.087  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.415   0.783  -0.716  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.781  -0.043  -0.381  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.258   0.144   1.028  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.508  -0.757   1.197  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.056  -0.639   2.560  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.257  -1.447   2.831  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.540  -1.138   2.173  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.689  -1.142   0.713  1.00  0.00           C  
HETATM   36  C32 UNL     1       7.187  -0.928   0.356  1.00  0.00           C  
HETATM   37  C33 UNL     1       7.647   0.393   0.878  1.00  0.00           C  
HETATM   38  C34 UNL     1       9.120   0.525   0.466  1.00  0.00           C  
HETATM   39  C35 UNL     1       9.673   1.842   0.948  1.00  0.00           C  
HETATM   40  C36 UNL     1      11.094   1.985   0.543  1.00  0.00           C  
HETATM   41  C37 UNL     1      11.930   0.888   1.144  1.00  0.00           C  
HETATM   42  O5  UNL     1      13.268   1.139   0.709  1.00  0.00           O  
HETATM   43  C38 UNL     1      14.353   0.345   1.067  1.00  0.00           C  
HETATM   44  O6  UNL     1      14.120  -0.638   1.812  1.00  0.00           O  
HETATM   45  C39 UNL     1      15.696   0.671   0.579  1.00  0.00           C  
HETATM   46  C40 UNL     1      16.757  -0.029   0.879  1.00  0.00           C  
HETATM   47  C41 UNL     1      18.116   0.241   0.429  1.00  0.00           C  
HETATM   48  C42 UNL     1      18.440   1.293  -0.396  1.00  0.00           C  
HETATM   49  C43 UNL     1      19.759   1.524  -0.804  1.00  0.00           C  
HETATM   50  C44 UNL     1      20.785   0.704  -0.392  1.00  0.00           C  
HETATM   51  O7  UNL     1      22.098   0.922  -0.789  1.00  0.00           O  
HETATM   52  C45 UNL     1      20.464  -0.352   0.435  1.00  0.00           C  
HETATM   53  O8  UNL     1      21.494  -1.181   0.852  1.00  0.00           O  
HETATM   54  C46 UNL     1      19.157  -0.575   0.834  1.00  0.00           C  
HETATM   55  H1  UNL     1     -14.722   1.414   0.692  1.00  0.00           H  
HETATM   56  H2  UNL     1     -14.000  -1.418   1.354  1.00  0.00           H  
HETATM   57  H3  UNL     1     -16.206   1.665   1.969  1.00  0.00           H  
HETATM   58  H4  UNL     1     -18.031   1.744   3.527  1.00  0.00           H  
HETATM   59  H5  UNL     1     -19.391   0.674   5.171  1.00  0.00           H  
HETATM   60  H6  UNL     1     -16.948  -3.394   4.749  1.00  0.00           H  
HETATM   61  H7  UNL     1     -15.496  -2.419   3.070  1.00  0.00           H  
HETATM   62  H8  UNL     1     -10.982  -2.180  -0.656  1.00  0.00           H  
HETATM   63  H9  UNL     1     -10.412  -0.537  -0.889  1.00  0.00           H  
HETATM   64  H10 UNL     1     -10.313  -1.773  -2.845  1.00  0.00           H  
HETATM   65  H11 UNL     1     -11.979  -2.276  -2.872  1.00  0.00           H  
HETATM   66  H12 UNL     1     -11.552  -0.546  -4.554  1.00  0.00           H  
HETATM   67  H13 UNL     1     -12.647   0.140  -3.384  1.00  0.00           H  
HETATM   68  H14 UNL     1     -10.898   1.623  -4.208  1.00  0.00           H  
HETATM   69  H15 UNL     1     -10.541   1.481  -2.485  1.00  0.00           H  
HETATM   70  H16 UNL     1      -8.874  -0.394  -3.168  1.00  0.00           H  
HETATM   71  H17 UNL     1      -9.240   0.001  -4.856  1.00  0.00           H  
HETATM   72  H18 UNL     1      -8.367   2.051  -2.743  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.800   2.404  -4.438  1.00  0.00           H  
HETATM   74  H20 UNL     1      -6.433   2.491  -4.115  1.00  0.00           H  
HETATM   75  H21 UNL     1      -6.815   1.229  -5.283  1.00  0.00           H  
HETATM   76  H22 UNL     1      -6.457  -0.529  -3.547  1.00  0.00           H  
HETATM   77  H23 UNL     1      -5.041   0.569  -3.965  1.00  0.00           H  
HETATM   78  H24 UNL     1      -5.288   1.783  -1.890  1.00  0.00           H  
HETATM   79  H25 UNL     1      -6.756   0.912  -1.428  1.00  0.00           H  
HETATM   80  H26 UNL     1      -5.416  -1.213  -1.515  1.00  0.00           H  
HETATM   81  H27 UNL     1      -4.857  -0.087  -0.270  1.00  0.00           H  
HETATM   82  H28 UNL     1      -3.102   0.732  -2.161  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.753  -0.638  -3.086  1.00  0.00           H  
HETATM   84  H30 UNL     1      -2.960  -2.247  -1.434  1.00  0.00           H  
HETATM   85  H31 UNL     1      -1.655  -1.172  -2.058  1.00  0.00           H  
HETATM   86  H32 UNL     1      -3.103  -0.949   0.599  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.462  -1.596   0.323  1.00  0.00           H  
HETATM   88  H34 UNL     1      -2.381   1.309  -0.155  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.375   0.683   1.160  1.00  0.00           H  
HETATM   90  H36 UNL     1      -0.575   0.698  -1.813  1.00  0.00           H  
HETATM   91  H37 UNL     1      -0.124   1.852  -0.544  1.00  0.00           H  
HETATM   92  H38 UNL     1       1.614   0.324  -1.049  1.00  0.00           H  
HETATM   93  H39 UNL     1       0.668  -1.118  -0.614  1.00  0.00           H  
HETATM   94  H40 UNL     1       0.544  -0.192   1.790  1.00  0.00           H  
HETATM   95  H41 UNL     1       1.611   1.184   1.172  1.00  0.00           H  
HETATM   96  H42 UNL     1       3.199  -0.592   0.402  1.00  0.00           H  
HETATM   97  H43 UNL     1       2.040  -1.802   1.139  1.00  0.00           H  
HETATM   98  H44 UNL     1       2.253  -0.936   3.306  1.00  0.00           H  
HETATM   99  H45 UNL     1       3.295   0.454   2.797  1.00  0.00           H  
HETATM  100  H46 UNL     1       4.413  -1.566   3.961  1.00  0.00           H  
HETATM  101  H47 UNL     1       4.013  -2.534   2.510  1.00  0.00           H  
HETATM  102  H48 UNL     1       5.910  -0.127   2.601  1.00  0.00           H  
HETATM  103  H49 UNL     1       6.315  -1.857   2.604  1.00  0.00           H  
HETATM  104  H50 UNL     1       5.257  -0.181   0.254  1.00  0.00           H  
HETATM  105  H51 UNL     1       5.373  -2.024   0.163  1.00  0.00           H  
HETATM  106  H52 UNL     1       7.735  -1.780   0.833  1.00  0.00           H  
HETATM  107  H53 UNL     1       7.240  -0.992  -0.740  1.00  0.00           H  
HETATM  108  H54 UNL     1       7.095   1.206   0.396  1.00  0.00           H  
HETATM  109  H55 UNL     1       7.633   0.522   1.958  1.00  0.00           H  
HETATM  110  H56 UNL     1       9.118   0.562  -0.642  1.00  0.00           H  
HETATM  111  H57 UNL     1       9.661  -0.341   0.853  1.00  0.00           H  
HETATM  112  H58 UNL     1       9.038   2.697   0.614  1.00  0.00           H  
HETATM  113  H59 UNL     1       9.617   1.909   2.077  1.00  0.00           H  
HETATM  114  H60 UNL     1      11.546   2.958   0.833  1.00  0.00           H  
HETATM  115  H61 UNL     1      11.228   1.888  -0.573  1.00  0.00           H  
HETATM  116  H62 UNL     1      11.613  -0.075   0.675  1.00  0.00           H  
HETATM  117  H63 UNL     1      11.847   0.831   2.230  1.00  0.00           H  
HETATM  118  H64 UNL     1      15.818   1.531  -0.060  1.00  0.00           H  
HETATM  119  H65 UNL     1      16.583  -0.891   1.529  1.00  0.00           H  
HETATM  120  H66 UNL     1      17.666   1.954  -0.738  1.00  0.00           H  
HETATM  121  H67 UNL     1      20.024   2.349  -1.452  1.00  0.00           H  
HETATM  122  H68 UNL     1      22.866   0.351  -0.512  1.00  0.00           H  
HETATM  123  H69 UNL     1      21.267  -1.958   1.458  1.00  0.00           H  
HETATM  124  H70 UNL     1      18.897  -1.410   1.490  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   55
CONECT    4    5   56
CONECT    5    6    6   12
CONECT    6    7   57
CONECT    7    8    8   58
CONECT    8    9   10
CONECT    9   59
CONECT   10   11   12   12
CONECT   11   60
CONECT   12   61
CONECT   13   14
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46   46  118
CONECT   46   47  119
CONECT   47   48   48   54
CONECT   48   49  120
CONECT   49   50   50  121
CONECT   50   51   52
CONECT   51  122
CONECT   52   53   54   54
CONECT   53  123
CONECT   54  124
END

HMDB0038064
     RDKit          3D
1,28-Dicaffeoyloctacosanediol
124125  0  0  0  0  0  0  0  0999 V2000
  -12.7816    1.3233   -0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0822    0.3618   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1900    0.4797    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5824   -0.4868    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6834   -0.3927    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4130    0.7492    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4782    0.8216    3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8267   -0.2835    4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8863   -0.1969    5.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0899   -1.4222    4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4548   -2.5235    4.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0315   -1.4955    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3597   -0.7499   -0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3202   -1.1966   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3440   -1.3804   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5831   -0.2143   -3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5951    0.8949   -3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1958    0.4265   -3.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3200    1.6300   -3.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    1.4650   -4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529    0.5141   -3.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    0.7975   -2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.2283   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -0.2669   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -1.1943   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8638   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    0.5385    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    0.7829   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.0432   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    0.1445    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.7571    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.6392    2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -1.4472    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.1376    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.1419    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -0.9281    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    0.3927    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197    0.5254    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    1.8417    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0940    1.9853    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302    0.8881    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2683    1.1391    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3525    0.3454    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1199   -0.6382    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956    0.6711    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7570   -0.0285    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1163    0.2406    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4399    1.2926   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7591    1.5238   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7855    0.7035   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0978    0.9219   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4636   -0.3522    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4940   -1.1810    0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1575   -0.5749    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7221    1.4135    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0000   -1.4178    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2065    1.6647    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0308    1.7440    3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3915    0.6741    5.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9481   -3.3935    4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4958   -2.4185    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9820   -2.1800   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4119   -0.5374   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3133   -1.7727   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786   -2.2760   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5522   -0.5459   -4.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6470    0.1401   -3.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8977    1.6230   -4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410    1.4815   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.3943   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396    0.0010   -4.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    2.0514   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8004    2.4038   -4.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334    2.4913   -4.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    1.2287   -5.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4571   -0.5293   -3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    0.5693   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.7826   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7557    0.9125   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -1.2130   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574   -0.0868   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    0.7316   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.6384   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2278    1.8876   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6132   -0.0750    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    0.8312    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8178    1.5315   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5835   -0.8914    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6663    1.9545   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0242    2.3492   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8657    0.3507   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2672   -1.9575    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8968   -1.4097    1.4898 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
28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₆H₇₀O₈

Average Molecular Weight

751.0432

Monoisotopic Molecular Weight

750.507069216

IUPAC Name

28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+

InChI Key

IXOGPOOZKLHKNF-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
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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: HMDB0038064)

Cellular substructure

Membrane (HMDB: HMDB0038064)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038064)

Source

Exogenous

Food

Food (HMDB: HMDB0038064)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0038064)
Poaceae (HMDB: HMDB0038064)

Not Available

Nutrient (HMDB: HMDB0038064)

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
Water Solubility	5.6e-05 g/L	ALOGPS
logP	9.71	ALOGPS
logP	14.89	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	221.55 m³·mol⁻¹	ChemAxon
Polarizability	95.38 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]+	272.918	30932474
DeepCCS	[M-H]-	270.438	30932474
DeepCCS	[M-2H]-	303.912	30932474
DeepCCS	[M+Na]+	280.415	30932474
AllCCS	[M+H]+	273.6	32859911
AllCCS	[M+H-H2O]+	273.2	32859911
AllCCS	[M+NH4]+	274.0	32859911
AllCCS	[M+Na]+	274.1	32859911
AllCCS	[M-H]-	284.4	32859911
AllCCS	[M+Na-2H]-	291.2	32859911
AllCCS	[M+HCOO]-	298.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,28-Dicaffeoyloctacosanediol	OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1	8560.3	Standard polar	33892256
1,28-Dicaffeoyloctacosanediol	OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1	5633.1	Standard non polar	33892256
1,28-Dicaffeoyloctacosanediol	OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1	6473.8	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 - 1,28-Dicaffeoyloctacosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ki-0963020000-56de16e8d81ec940118d	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TBDMS_1_2) - 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 - 1,28-Dicaffeoyloctacosanediol 10V, Positive-QTOF	splash10-0udi-0600030900-1289e9ce791d1dcb5401	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 20V, Positive-QTOF	splash10-03kc-0912141100-4ac63988962c6439be2a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 40V, Positive-QTOF	splash10-05g3-0956850000-c34d399c3045d7ead0b8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 10V, Negative-QTOF	splash10-01ot-0900020800-dcc956e664338f122a5d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 20V, Negative-QTOF	splash10-01t9-0900000100-b9162dca63ba5447c9fd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 40V, Negative-QTOF	splash10-03fr-0900000000-93c337885e2d222bdbb7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 10V, Positive-QTOF	splash10-03di-0900000500-467e223c1da7de92219c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 20V, Positive-QTOF	splash10-02u0-0700195800-c7a022b5bade9f2fc12f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 40V, Positive-QTOF	splash10-03y1-0900210000-e56d010893de1e4ec169	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 10V, Negative-QTOF	splash10-000j-0900000600-0679d185430c5bd39776	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 20V, Negative-QTOF	splash10-000i-0900000000-805cce70a47de8094ba0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 40V, Negative-QTOF	splash10-000i-0900000000-d833692cf9f2852fb2bd	2021-09-25	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

FDB017276

KNApSAcK ID

Not Available

Chemspider ID

30777229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752290

PDB ID

Not Available

ChEBI ID

176305

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 1,28-Dicaffeoyloctacosanediol (HMDB0038064)

MOL for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

3D MOL for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

3D SDF for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

3D-SDF for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

PDB for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

3D PDB for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

SMILES for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

INCHI for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

Structure for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

3D Structure for HMDB0038064 (1,28-Dicaffeoyloctacosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra