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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:23:42 UTC

Update Date

2021-09-24 10:23:42 UTC

HMDB ID

HMDB0304518

Secondary Accession Numbers

None

Metabolite Identification

Common Name

tricoumaroyl spermidine

Description

Tricoumaroyl spermidine belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Tricoumaroyl spermidine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Tricoumaroyl spermidine can be found in a number of food items such as winter squash, red rice, common pea, and eggplant, which makes tricoumaroyl spermidine a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004161507592D          

 43 45  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    5.7158   -4.1250    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  4  0  0  0
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 34 35  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
  2 43  1  0  0  0  0
M  END

HMDB0304518
     RDKit          3D
tricoumaroyl spermidine
 80 82  0  0  0  0  0  0  0  0999 V2000
   -2.6536    0.1744   -3.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    0.8483   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    0.3915   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.6988   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -1.1097   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -2.2250   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921   -2.6429    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949   -1.9865    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5555   -2.4150    3.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -0.8717    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.4593    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    2.0379   -2.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.5065   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.4602   -3.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    1.2115   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    2.3571   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    2.1944   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    1.6585   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.2989    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -0.7928   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -2.1190    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -2.4250    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.4471    1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -3.5603    2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -4.6617    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -5.3210    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -4.7061    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -5.3703   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -6.7422   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272   -7.4187   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -7.4064    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -6.7364    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    2.6451    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    2.2758    1.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    3.3749    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    3.9350    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    4.6795    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    5.2944    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    5.9797    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    6.0905    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    6.7966    2.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    5.4861    2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    4.7896    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3171   -1.3026   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -2.7578   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113   -3.5190    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891   -3.1572    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1369    2.5962   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    2.6454   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    3.4823   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    1.8668   -4.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.5152   -3.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.3293   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9577   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.3132   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    2.4063   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    1.7732   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    2.3528    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    0.0366    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    0.2550    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -0.8452   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.7413   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.7909   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -3.4310    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -5.3265    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -3.6303    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -4.8763   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -7.7386   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -8.4832    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -7.2374    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    3.5516    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    3.8698   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    5.2233   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  3
  4  5  1  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 11  5  1  0
 32 26  1  0
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 35 74  1  0
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 39 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
M  END


  Mrv1533004161507592D          

 43 45  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    5.7158   -4.1250    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304518

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(O)C=C2)C(=O)C=CC2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)

> <INCHI_KEY>
PFDVWJCSCYDRMZ-UHFFFAOYSA-N

> <FORMULA>
C34H37N3O6

> <MOLECULAR_WEIGHT>
583.685

> <EXACT_MASS>
583.268235923

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
65.63509756763037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-N-{3-[3-(4-hydroxyphenyl)-N-{4-[3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.265671498999999

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.419903034254496

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.9427817857113

> <JCHEM_PKA_STRONGEST_BASIC>
0.21710455880160762

> <JCHEM_POLAR_SURFACE_AREA>
139.2

> <JCHEM_REFRACTIVITY>
170.61319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-N-{3-[3-(4-hydroxyphenyl)-N-{4-[3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304518
     RDKit          3D
tricoumaroyl spermidine
 80 82  0  0  0  0  0  0  0  0999 V2000
   -2.6536    0.1744   -3.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    0.8483   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    0.3915   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.6988   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -1.1097   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -2.2250   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921   -2.6429    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949   -1.9865    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5555   -2.4150    3.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -0.8717    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.4593    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    2.0379   -2.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.5065   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.4602   -3.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    1.2115   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    2.3571   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    2.1944   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    1.6585   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.2989    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -0.7928   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -2.1190    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -2.4250    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.4471    1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -3.5603    2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -4.6617    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -5.3210    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -4.7061    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -5.3703   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -6.7422   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272   -7.4187   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -7.4064    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -6.7364    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    2.6451    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    2.2758    1.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    3.3749    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    3.9350    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    4.6795    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    5.2944    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    5.9797    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    6.0905    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    6.7966    2.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    5.4861    2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    4.7896    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    1.0468   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.3026   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -2.7578   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113   -3.5190    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891   -3.1572    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -0.3204    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    0.4236    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    2.5962   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    2.6454   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    3.4823   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    1.8668   -4.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.5152   -3.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.3293   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9577   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.3132   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    2.4063   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    1.7732   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    2.3528    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    0.0366    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    0.2550    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -0.8452   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.7413   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.7909   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -3.4310    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -5.3265    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -3.6303    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -4.8763   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -7.7386   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -8.4832    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -7.2374    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    3.5516    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    3.8698   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    5.2233   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370    6.4533    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    7.8020    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    5.5561    3.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    4.3307    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 17 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 11  5  1  0
 32 26  1  0
 43 37  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
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 20 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 35 74  1  0
 36 75  1  0
 38 76  1  0
 39 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      20.005  -0.770   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   15   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42    5   43                                                       
CONECT   43   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0304518
HETATM    1  O1  UNL     1      -2.654   0.174  -3.313  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.744   0.848  -2.272  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.620   0.391  -1.205  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.360  -0.699  -1.241  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.209  -1.110  -0.147  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.023  -2.225  -0.236  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.792  -2.643   0.849  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.795  -1.986   2.061  1.00  0.00           C  
HETATM    9  O2  UNL     1      -7.555  -2.415   3.113  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.983  -0.872   2.146  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.218  -0.459   1.062  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.006   2.038  -2.119  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.087   2.507  -3.140  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.033   1.460  -3.332  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.751   1.212  -2.045  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.599   2.357  -1.637  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.228   2.194  -0.362  1.00  0.00           N  
HETATM   18  C14 UNL     1       3.615   1.659  -0.287  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.772   0.299   0.232  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.124  -0.793  -0.491  1.00  0.00           C  
HETATM   21  N3  UNL     1       3.404  -2.119   0.114  1.00  0.00           N  
HETATM   22  C17 UNL     1       2.943  -2.425   1.382  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.236  -1.447   1.933  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.076  -3.560   2.211  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.691  -4.662   2.206  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.608  -5.321   1.330  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.491  -4.706   0.486  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.275  -5.370  -0.405  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.223  -6.742  -0.508  1.00  0.00           C  
HETATM   30  O4  UNL     1       7.027  -7.419  -1.423  1.00  0.00           O  
HETATM   31  C24 UNL     1       5.354  -7.406   0.320  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.568  -6.736   1.213  1.00  0.00           C  
HETATM   33  C26 UNL     1       1.673   2.645   0.842  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.424   2.276   1.890  1.00  0.00           O  
HETATM   35  C27 UNL     1       0.543   3.375   1.197  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.400   3.935   0.514  1.00  0.00           C  
HETATM   37  C29 UNL     1      -1.543   4.680   1.091  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.444   5.294   0.212  1.00  0.00           C  
HETATM   39  C31 UNL     1      -3.540   5.980   0.701  1.00  0.00           C  
HETATM   40  C32 UNL     1      -3.798   6.090   2.054  1.00  0.00           C  
HETATM   41  O6  UNL     1      -4.927   6.797   2.503  1.00  0.00           O  
HETATM   42  C33 UNL     1      -2.910   5.486   2.911  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.796   4.790   2.423  1.00  0.00           C  
HETATM   44  H1  UNL     1      -3.632   1.047  -0.316  1.00  0.00           H  
HETATM   45  H2  UNL     1      -4.317  -1.303  -2.133  1.00  0.00           H  
HETATM   46  H3  UNL     1      -6.034  -2.758  -1.182  1.00  0.00           H  
HETATM   47  H4  UNL     1      -7.411  -3.519   0.732  1.00  0.00           H  
HETATM   48  H5  UNL     1      -8.189  -3.157   3.210  1.00  0.00           H  
HETATM   49  H6  UNL     1      -5.949  -0.320   3.068  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.603   0.424   1.204  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.137   2.596  -1.270  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.667   2.645  -4.059  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.632   3.482  -2.892  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.708   1.867  -4.089  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.422   0.515  -3.702  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.419   0.329  -2.246  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.031   0.958  -1.255  1.00  0.00           H  
HETATM   58  H15 UNL     1       1.101   3.313  -1.818  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.501   2.406  -2.402  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.059   1.773  -1.281  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.214   2.353   0.380  1.00  0.00           H  
HETATM   62  H19 UNL     1       4.889   0.037   0.277  1.00  0.00           H  
HETATM   63  H20 UNL     1       3.512   0.255   1.349  1.00  0.00           H  
HETATM   64  H21 UNL     1       3.305  -0.845  -1.574  1.00  0.00           H  
HETATM   65  H22 UNL     1       1.998  -0.741  -0.357  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.926  -2.791  -0.514  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.415  -3.431   3.181  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.492  -5.327   3.144  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.629  -3.630   0.561  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.983  -4.876  -1.082  1.00  0.00           H  
HETATM   71  H28 UNL     1       7.963  -7.739  -1.156  1.00  0.00           H  
HETATM   72  H29 UNL     1       5.303  -8.483   0.250  1.00  0.00           H  
HETATM   73  H30 UNL     1       3.866  -7.237   1.878  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.369   3.552   2.334  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.368   3.870  -0.563  1.00  0.00           H  
HETATM   76  H33 UNL     1      -2.259   5.223  -0.836  1.00  0.00           H  
HETATM   77  H34 UNL     1      -4.237   6.453   0.015  1.00  0.00           H  
HETATM   78  H35 UNL     1      -4.794   7.802   2.683  1.00  0.00           H  
HETATM   79  H36 UNL     1      -3.083   5.556   3.976  1.00  0.00           H  
HETATM   80  H37 UNL     1      -1.135   4.331   3.154  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   33
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66
CONECT   22   23   23   24
CONECT   24   25   25   67
CONECT   25   26   68
CONECT   26   27   27   32
CONECT   27   28   69
CONECT   28   29   29   70
CONECT   29   30   31
CONECT   30   71
CONECT   31   32   32   72
CONECT   32   73
CONECT   33   34   34   35
CONECT   35   36   36   74
CONECT   36   37   75
CONECT   37   38   38   43
CONECT   38   39   76
CONECT   39   40   40   77
CONECT   40   41   42
CONECT   41   78
CONECT   42   43   43   79
CONECT   43   80
END

HMDB0304518
     RDKit          3D
tricoumaroyl spermidine
 80 82  0  0  0  0  0  0  0  0999 V2000
   -2.6536    0.1744   -3.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    0.8483   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    0.3915   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.6988   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -1.1097   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -2.2250   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921   -2.6429    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949   -1.9865    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5555   -2.4150    3.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -0.8717    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.4593    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    2.0379   -2.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.5065   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.4602   -3.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    1.2115   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    2.3571   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    2.1944   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    1.6585   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.2989    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -0.7928   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -2.1190    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -2.4250    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.4471    1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -3.5603    2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -4.6617    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -5.3210    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -4.7061    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -5.3703   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -6.7422   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272   -7.4187   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -7.4064    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -6.7364    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    2.6451    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    2.2758    1.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    3.3749    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    3.9350    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    4.6795    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    5.2944    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    5.9797    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    6.0905    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    6.7966    2.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    5.4861    2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    4.7896    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    1.0468   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.3026   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -2.7578   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113   -3.5190    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891   -3.1572    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -0.3204    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    0.4236    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    2.5962   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    2.6454   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    3.4823   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    1.8668   -4.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.5152   -3.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.3293   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9577   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.3132   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    2.4063   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    1.7732   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    2.3528    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    0.0366    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    0.2550    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -0.8452   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.7413   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.7909   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -3.4310    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -5.3265    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -3.6303    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -4.8763   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -7.7386   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -8.4832    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -7.2374    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    3.5516    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    3.8698   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    5.2233   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370    6.4533    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    7.8020    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    5.5561    3.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    4.3307    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 17 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 11  5  1  0
 32 26  1  0
 43 37  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 35 74  1  0
 36 75  1  0
 38 76  1  0
 39 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{3-[N-(4-{[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}butyl)-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₃₄H₃₇N₃O₆

Average Molecular Weight

583.685

Monoisotopic Molecular Weight

583.268235923

IUPAC Name

3-(4-hydroxyphenyl)-N-{3-[3-(4-hydroxyphenyl)-N-{4-[3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

Traditional Name

3-(4-hydroxyphenyl)-N-{3-[3-(4-hydroxyphenyl)-N-{4-[3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(O)C=C2)C(=O)C=CC2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)

InChI Key

PFDVWJCSCYDRMZ-UHFFFAOYSA-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
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

an amide (CPD-12212 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304518)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.01	ALOGPS
logP	4.27	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	170.61 m³·mol⁻¹	ChemAxon
Polarizability	65.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	237.634	32859911
AllCCS	[M+H-H2O]+	236.511	32859911
AllCCS	[M+Na]+	238.92	32859911
AllCCS	[M+NH4]+	238.638	32859911
AllCCS	[M-H]-	222.678	32859911
AllCCS	[M+Na-2H]-	225.124	32859911
AllCCS	[M+HCOO]-	227.943	32859911
DeepCCS	[M+H]+	233.3	30932474
DeepCCS	[M-H]-	230.904	30932474
DeepCCS	[M-2H]-	264.235	30932474
DeepCCS	[M+Na]+	240.596	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
tricoumaroyl spermidine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=CC(=O)NCCCN(CCCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)C=C1	5981.8	Semi standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=CC(=O)NCCCN(CCCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4967.0	Standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=CC(=O)NCCCN(CCCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)C=C1	6226.9	Standard polar	33892256
tricoumaroyl spermidine,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C=CC(=O)NCCCCN(CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)C=C1	6029.2	Semi standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C=CC(=O)NCCCCN(CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4972.9	Standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C=CC(=O)NCCCCN(CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)C=C1	6227.0	Standard polar	33892256
tricoumaroyl spermidine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	5968.4	Semi standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4865.5	Standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	6261.7	Standard polar	33892256
tricoumaroyl spermidine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)CCCN(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	5968.3	Semi standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)CCCN(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4864.1	Standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)CCCN(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	6261.8	Standard polar	33892256
tricoumaroyl spermidine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	5968.3	Semi standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	4864.1	Standard non polar	33892256
tricoumaroyl spermidine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(CCCCN(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)CCCN(C(=O)C=CC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	6261.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 10V, Positive-QTOF	splash10-00lj-0440960000-b4e8e38a1d318830a61f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 20V, Positive-QTOF	splash10-0006-0390310000-c12d865c6804f6c7d0bf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 40V, Positive-QTOF	splash10-016u-2390100000-af0506e28188fe21596f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 10V, Negative-QTOF	splash10-001i-0101290000-b06b0a70ed18034a3f8c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 20V, Negative-QTOF	splash10-03dr-0513940000-3b5020f7c7b8de957dbe	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 40V, Negative-QTOF	splash10-03dl-2964200000-eaf6ddbf28cc87277a12	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 10V, Positive-QTOF	splash10-001i-0100290000-d921653406a3b7a76307	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 20V, Positive-QTOF	splash10-00s2-0912540000-e6a485e1952e4452e15b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 40V, Positive-QTOF	splash10-014i-0941000000-86cbd8763f8ce4071f93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 10V, Negative-QTOF	splash10-001i-0200190000-ce1256c923f354bee0c7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 20V, Negative-QTOF	splash10-014i-1911730000-cbfea7d90c7c67e23e02	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tricoumaroyl spermidine 40V, Negative-QTOF	splash10-014i-0901000000-6f25748c9da08e1a9a94	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031227

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72739177

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for tricoumaroyl spermidine (HMDB0304518)

MOL for HMDB0304518 (tricoumaroyl spermidine)

3D MOL for HMDB0304518 (tricoumaroyl spermidine)

3D SDF for HMDB0304518 (tricoumaroyl spermidine)

3D-SDF for HMDB0304518 (tricoumaroyl spermidine)

PDB for HMDB0304518 (tricoumaroyl spermidine)

3D PDB for HMDB0304518 (tricoumaroyl spermidine)

SMILES for HMDB0304518 (tricoumaroyl spermidine)

INCHI for HMDB0304518 (tricoumaroyl spermidine)

Structure for HMDB0304518 (tricoumaroyl spermidine)

3D Structure for HMDB0304518 (tricoumaroyl spermidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra