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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:30:49 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039963

Secondary Accession Numbers

HMDB39963

Metabolite Identification

Common Name

N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine

Description

N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 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. N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine has been detected, but not quantified in, herbs and spices. This could make N1,N5,N10,N14-tetra-trans-p-coumaroylspermine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine.

Structure

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


  Mrv0541 02241210392D          

 58 61  0  0  0  0            999 V2000
    1.7878   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024   -3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -4.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -3.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845   -2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992   -2.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -1.4415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    3.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    3.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    4.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3554   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3554   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 37  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  2  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 58  1  0  0  0  0
 56 57  2  0  0  0  0
M  END

HMDB0039963
     RDKit          3D
N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine
108111  0  0  0  0  0  0  0  0999 V2000
   -2.3726   -6.0839    3.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -5.6249    2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -6.5543    1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -6.2360    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -7.1909   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -6.7350   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.5414   -2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -8.8404   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -9.6596   -2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -9.3157   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -8.4860    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -4.2766    2.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -3.2767    3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.8751    4.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.3144    4.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.2102    3.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    0.1219    4.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    0.5143    3.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.9510    4.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    2.9960    3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    3.1230    1.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    2.3751    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    2.8859    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    4.1921   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    4.5018   -0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    5.6292   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    6.4934   -1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    5.7949   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    6.7772   -2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    6.9140   -3.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    5.9969   -2.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    6.1402   -3.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    7.2082   -3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523    7.3448   -4.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    8.1454   -4.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    7.9752   -3.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    4.0910    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    4.8099    2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    4.3204    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    5.2511   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    5.5200   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    4.8149   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069    5.2167   -3.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    6.2911   -4.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788    6.7381   -5.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    7.0186   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    6.6222   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.5159    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.6551    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4248   -3.0808    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -4.3756    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -5.3987    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7241   -4.5862   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -7.5896    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -5.2271    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -5.6981   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -7.1595   -3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -9.3681   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547  -10.3419   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -8.8961    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -3.9713    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -2.3682    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -3.6998    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -2.2946    5.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -3.8518    5.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -1.8297    5.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -3.1099    4.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.7998    3.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.2995    5.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -0.0697    4.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.1975    2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    2.1142    3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    2.0257    5.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.9657    3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.8692    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    2.1492    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.3742    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    3.0422    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.0687   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    5.0026    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    4.0149   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    3.8163   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    5.0267   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    7.5505   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    5.1413   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    5.4100   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    6.9525   -5.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819    8.9902   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    8.7116   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    3.7438   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    5.8235    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    3.9572   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    4.6556   -4.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210392D          

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M  END
> <DATABASE_ID>
HMDB0039963

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+

> <INCHI_KEY>
KKJYIHSXTUGJLP-BRJCPHQQSA-N

> <FORMULA>
C46H50N4O8

> <MOLECULAR_WEIGHT>
786.9112

> <EXACT_MASS>
786.362864596

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
88.64702564928257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
5.627036750666666

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.243729900552092

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.817761234871158

> <JCHEM_PKA_STRONGEST_BASIC>
2.61403376632146

> <JCHEM_POLAR_SURFACE_AREA>
179.73999999999998

> <JCHEM_REFRACTIVITY>
230.16599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039963
     RDKit          3D
N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine
108111  0  0  0  0  0  0  0  0999 V2000
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   -3.0694   -2.3682    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1584   -2.2946    5.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -3.8518    5.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1997   -0.0697    4.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8688    2.1142    3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    2.0257    5.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.9657    3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.8692    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    2.1492    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.3742    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    3.0422    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.0687   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    5.0026    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    4.0149   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    3.8163   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    5.0267   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4464    5.1413   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    5.4100   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    6.9525   -5.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819    8.9902   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    8.7116   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    3.7438   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    5.8235    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    3.9572   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    4.6556   -4.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    6.4028   -5.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964    7.8873   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9456    7.1861   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -3.6090    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -2.2673    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -5.2945    2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -7.3978    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -8.3358   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739   -6.0306   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -3.8602   -0.8195 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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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.337  -7.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.003  -6.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.669  -7.311   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.665  -6.541   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.998  -7.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.330  -6.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.330  -4.999   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.671  -6.541   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.003  -7.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.336  -6.541   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.003  -8.853   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.668  -7.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.002  -6.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.331  -7.326   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.664  -6.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.664  -5.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.331  -4.243   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.002  -5.015   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.999  -4.243   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.665  -5.015   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.663  -4.243   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.663  -2.691   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.998  -1.921   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.998  -0.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.663   0.388   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.330  -0.382   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -1.998  -4.243   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.669  -4.243   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.669  -2.691   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.003  -1.921   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.337  -2.691   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.671  -1.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.671  -0.382   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.337   0.388   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.003  -0.382   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.003   0.388   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.998   0.388   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.665  -0.382   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.998   1.926   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.665   2.696   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.665   4.235   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.669   5.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.669   6.544   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.665   7.314   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.998   6.544   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.998   5.005   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.665   8.853   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.998  -3.460   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.329  -2.691   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.998  -4.999   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.663  -3.460   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.997  -2.691   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.997  -1.152   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.331  -0.382   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.665  -1.152   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -12.665  -2.691   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.331  -3.460   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -13.999  -0.382   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   21                                                       
CONECT    8    1    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   16                                                            
CONECT   20    4   27   28                                                  
CONECT   21    7   22                                                       
CONECT   22   21   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   37                                                       
CONECT   27   20                                                            
CONECT   28   20   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   30   34                                                       
CONECT   36   33                                                            
CONECT   37   26   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   41   45                                                       
CONECT   47   44                                                            
CONECT   48   22   49   50                                                  
CONECT   49   48   51                                                       
CONECT   50   48                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   52   56                                                       
CONECT   58   55                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0039963
HETATM    1  O1  UNL     1      -2.373  -6.084   3.898  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.979  -5.625   2.764  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.308  -6.554   1.862  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.873  -6.236   0.662  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.197  -7.191  -0.229  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.222  -6.735  -1.485  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.872  -7.541  -2.372  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.130  -8.840  -2.034  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.789  -9.660  -2.926  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.731  -9.316  -0.809  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.078  -8.486   0.067  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.194  -4.277   2.416  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.855  -3.277   3.180  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.386  -2.875   4.505  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.021  -2.314   4.690  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.689  -1.210   3.807  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.124   0.122   4.122  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.487   0.514   3.675  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.809   1.951   4.032  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.986   2.996   3.386  1.00  0.00           C  
HETATM   21  N3  UNL     1      -2.176   3.123   1.944  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.484   2.375   0.967  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.214   2.886   0.423  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.253   4.192  -0.317  1.00  0.00           C  
HETATM   25  N4  UNL     1       1.077   4.502  -0.786  1.00  0.00           N  
HETATM   26  C20 UNL     1       1.449   5.629  -1.548  1.00  0.00           C  
HETATM   27  O3  UNL     1       0.629   6.493  -1.895  1.00  0.00           O  
HETATM   28  C21 UNL     1       2.854   5.795  -1.953  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.316   6.777  -2.658  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.725   6.914  -3.045  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.668   5.997  -2.670  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.006   6.140  -3.052  1.00  0.00           C  
HETATM   33  C26 UNL     1       7.407   7.208  -3.816  1.00  0.00           C  
HETATM   34  O4  UNL     1       8.752   7.345  -4.195  1.00  0.00           O  
HETATM   35  C27 UNL     1       6.471   8.145  -4.205  1.00  0.00           C  
HETATM   36  C28 UNL     1       5.159   7.975  -3.812  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.155   4.091   1.522  1.00  0.00           C  
HETATM   38  O5  UNL     1      -3.761   4.810   2.389  1.00  0.00           O  
HETATM   39  C30 UNL     1      -3.513   4.320   0.136  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.391   5.251  -0.226  1.00  0.00           C  
HETATM   41  C32 UNL     1      -4.782   5.520  -1.596  1.00  0.00           C  
HETATM   42  C33 UNL     1      -4.378   4.815  -2.700  1.00  0.00           C  
HETATM   43  C34 UNL     1      -4.807   5.217  -3.964  1.00  0.00           C  
HETATM   44  C35 UNL     1      -5.619   6.291  -4.137  1.00  0.00           C  
HETATM   45  O6  UNL     1      -6.079   6.738  -5.389  1.00  0.00           O  
HETATM   46  C36 UNL     1      -6.042   7.019  -3.047  1.00  0.00           C  
HETATM   47  C37 UNL     1      -5.619   6.622  -1.801  1.00  0.00           C  
HETATM   48  C38 UNL     1       0.079  -1.516   2.656  1.00  0.00           C  
HETATM   49  O7  UNL     1       0.277  -0.655   1.775  1.00  0.00           O  
HETATM   50  C39 UNL     1       0.689  -2.816   2.439  1.00  0.00           C  
HETATM   51  C40 UNL     1       1.425  -3.081   1.361  1.00  0.00           C  
HETATM   52  C41 UNL     1       2.041  -4.376   1.150  1.00  0.00           C  
HETATM   53  C42 UNL     1       2.006  -5.399   2.034  1.00  0.00           C  
HETATM   54  C43 UNL     1       2.612  -6.635   1.800  1.00  0.00           C  
HETATM   55  C44 UNL     1       3.276  -6.842   0.629  1.00  0.00           C  
HETATM   56  O8  UNL     1       3.869  -8.081   0.423  1.00  0.00           O  
HETATM   57  C45 UNL     1       3.334  -5.823  -0.296  1.00  0.00           C  
HETATM   58  C46 UNL     1       2.724  -4.586  -0.056  1.00  0.00           C  
HETATM   59  H1  UNL     1      -1.133  -7.590   2.163  1.00  0.00           H  
HETATM   60  H2  UNL     1      -1.013  -5.227   0.297  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.024  -5.698  -1.779  1.00  0.00           H  
HETATM   62  H4  UNL     1       1.182  -7.160  -3.338  1.00  0.00           H  
HETATM   63  H5  UNL     1       2.107  -9.368  -3.836  1.00  0.00           H  
HETATM   64  H6  UNL     1       0.955 -10.342  -0.587  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.213  -8.896   1.001  1.00  0.00           H  
HETATM   66  H8  UNL     1      -1.806  -3.971   1.467  1.00  0.00           H  
HETATM   67  H9  UNL     1      -3.069  -2.368   2.534  1.00  0.00           H  
HETATM   68  H10 UNL     1      -3.925  -3.700   3.346  1.00  0.00           H  
HETATM   69  H11 UNL     1      -3.158  -2.295   5.092  1.00  0.00           H  
HETATM   70  H12 UNL     1      -2.362  -3.852   5.130  1.00  0.00           H  
HETATM   71  H13 UNL     1      -1.024  -1.830   5.721  1.00  0.00           H  
HETATM   72  H14 UNL     1      -0.287  -3.110   4.743  1.00  0.00           H  
HETATM   73  H15 UNL     1      -0.324   0.800   3.718  1.00  0.00           H  
HETATM   74  H16 UNL     1      -1.033   0.299   5.242  1.00  0.00           H  
HETATM   75  H17 UNL     1      -3.200  -0.070   4.354  1.00  0.00           H  
HETATM   76  H18 UNL     1      -2.790   0.198   2.675  1.00  0.00           H  
HETATM   77  H19 UNL     1      -3.869   2.114   3.715  1.00  0.00           H  
HETATM   78  H20 UNL     1      -2.834   2.026   5.138  1.00  0.00           H  
HETATM   79  H21 UNL     1      -2.250   3.966   3.852  1.00  0.00           H  
HETATM   80  H22 UNL     1      -0.894   2.869   3.533  1.00  0.00           H  
HETATM   81  H23 UNL     1      -2.152   2.149   0.095  1.00  0.00           H  
HETATM   82  H24 UNL     1      -1.277   1.374   1.406  1.00  0.00           H  
HETATM   83  H25 UNL     1       0.568   3.042   1.227  1.00  0.00           H  
HETATM   84  H26 UNL     1       0.237   2.069  -0.206  1.00  0.00           H  
HETATM   85  H27 UNL     1      -0.714   5.003   0.242  1.00  0.00           H  
HETATM   86  H28 UNL     1      -0.867   4.015  -1.253  1.00  0.00           H  
HETATM   87  H29 UNL     1       1.850   3.816  -0.538  1.00  0.00           H  
HETATM   88  H30 UNL     1       3.536   5.027  -1.623  1.00  0.00           H  
HETATM   89  H31 UNL     1       2.629   7.551  -2.990  1.00  0.00           H  
HETATM   90  H32 UNL     1       5.446   5.141  -2.078  1.00  0.00           H  
HETATM   91  H33 UNL     1       7.761   5.410  -2.755  1.00  0.00           H  
HETATM   92  H34 UNL     1       9.114   6.953  -5.038  1.00  0.00           H  
HETATM   93  H35 UNL     1       6.782   8.990  -4.808  1.00  0.00           H  
HETATM   94  H36 UNL     1       4.423   8.712  -4.121  1.00  0.00           H  
HETATM   95  H37 UNL     1      -3.101   3.744  -0.686  1.00  0.00           H  
HETATM   96  H38 UNL     1      -4.814   5.823   0.605  1.00  0.00           H  
HETATM   97  H39 UNL     1      -3.734   3.957  -2.574  1.00  0.00           H  
HETATM   98  H40 UNL     1      -4.487   4.656  -4.844  1.00  0.00           H  
HETATM   99  H41 UNL     1      -6.930   6.403  -5.783  1.00  0.00           H  
HETATM  100  H42 UNL     1      -6.696   7.887  -3.178  1.00  0.00           H  
HETATM  101  H43 UNL     1      -5.946   7.186  -0.953  1.00  0.00           H  
HETATM  102  H44 UNL     1       0.558  -3.609   3.146  1.00  0.00           H  
HETATM  103  H45 UNL     1       1.549  -2.267   0.622  1.00  0.00           H  
HETATM  104  H46 UNL     1       1.498  -5.294   2.975  1.00  0.00           H  
HETATM  105  H47 UNL     1       2.542  -7.398   2.550  1.00  0.00           H  
HETATM  106  H48 UNL     1       4.384  -8.336  -0.406  1.00  0.00           H  
HETATM  107  H49 UNL     1       3.874  -6.031  -1.213  1.00  0.00           H  
HETATM  108  H50 UNL     1       2.816  -3.860  -0.820  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   59
CONECT    4    5   60
CONECT    5    6    6   11
CONECT    6    7   61
CONECT    7    8    8   62
CONECT    8    9   10
CONECT    9   63
CONECT   10   11   11   64
CONECT   11   65
CONECT   12   13   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   48
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20   77   78
CONECT   20   21   79   80
CONECT   21   22   37
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   87
CONECT   26   27   27   28
CONECT   28   29   29   88
CONECT   29   30   89
CONECT   30   31   31   36
CONECT   31   32   90
CONECT   32   33   33   91
CONECT   33   34   35
CONECT   34   92
CONECT   35   36   36   93
CONECT   36   94
CONECT   37   38   38   39
CONECT   39   40   40   95
CONECT   40   41   96
CONECT   41   42   42   47
CONECT   42   43   97
CONECT   43   44   44   98
CONECT   44   45   46
CONECT   45   99
CONECT   46   47   47  100
CONECT   47  101
CONECT   48   49   49   50
CONECT   50   51   51  102
CONECT   51   52  103
CONECT   52   53   53   58
CONECT   53   54  104
CONECT   54   55   55  105
CONECT   55   56   57
CONECT   56  106
CONECT   57   58   58  107
CONECT   58  108
END

HMDB0039963
     RDKit          3D
N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine
108111  0  0  0  0  0  0  0  0999 V2000
   -2.3726   -6.0839    3.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -5.6249    2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -6.5543    1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -6.2360    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -7.1909   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -6.7350   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.5414   -2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -8.8404   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -9.6596   -2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -9.3157   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -8.4860    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -4.2766    2.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -3.2767    3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.8751    4.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.3144    4.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.2102    3.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    0.1219    4.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    0.5143    3.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.9510    4.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    2.9960    3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    3.1230    1.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    2.3751    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    2.8859    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    4.1921   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    4.5018   -0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    5.6292   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    6.4934   -1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    5.7949   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    6.7772   -2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    6.9140   -3.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    5.9969   -2.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    6.1402   -3.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    7.2082   -3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523    7.3448   -4.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    8.1454   -4.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    7.9752   -3.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    4.0910    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    4.8099    2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    4.3204    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    5.2511   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    5.5200   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    4.8149   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069    5.2167   -3.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    6.2911   -4.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788    6.7381   -5.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    7.0186   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    6.6222   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.5159    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.6551    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -2.8159    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -3.0808    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -4.3756    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -5.3987    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -6.6348    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -6.8416    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -8.0810    0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -5.8233   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -4.5862   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -7.5896    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -5.2271    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -5.6981   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -7.1595   -3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -9.3681   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547  -10.3419   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -8.8961    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -3.9713    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -2.3682    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -3.6998    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -2.2946    5.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -3.8518    5.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -1.8297    5.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -3.1099    4.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.7998    3.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.2995    5.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -0.0697    4.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.1975    2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    2.1142    3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    2.0257    5.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.9657    3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.8692    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    2.1492    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.3742    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    3.0422    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.0687   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    5.0026    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    4.0149   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    3.8163   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    5.0267   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    7.5505   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    5.1413   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    5.4100   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    6.9525   -5.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819    8.9902   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    8.7116   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    3.7438   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    5.8235    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    3.9572   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    4.6556   -4.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    6.4028   -5.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964    7.8873   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9456    7.1861   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -3.6090    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -2.2673    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -5.2945    2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -7.3978    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -8.3358   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739   -6.0306   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -3.8602   -0.8195 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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 46100  1  0
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 50102  1  0
 51103  1  0
 53104  1  0
 54105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₄₆H₅₀N₄O₈

Average Molecular Weight

786.9112

Monoisotopic Molecular Weight

786.362864596

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+

InChI Key

KKJYIHSXTUGJLP-BRJCPHQQSA-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

Cinnamic acid amide
Coumaric acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039963)

Cellular substructure

Membrane (HMDB: HMDB0039963)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039963)

Source

Exogenous

Food

Food (HMDB: HMDB0039963)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039963)

Not Available

Nutrient (HMDB: HMDB0039963)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	139 - 141 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	5.16	ALOGPS
logP	5.63	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.74 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	230.17 m³·mol⁻¹	ChemAxon
Polarizability	88.65 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	268.659	30932474
DeepCCS	[M-H]-	266.834	30932474
DeepCCS	[M-2H]-	300.848	30932474
DeepCCS	[M+Na]+	274.623	30932474
AllCCS	[M+H]+	276.4	32859911
AllCCS	[M+H-H2O]+	276.4	32859911
AllCCS	[M+NH4]+	276.3	32859911
AllCCS	[M+Na]+	276.3	32859911
AllCCS	[M-H]-	249.0	32859911
AllCCS	[M+Na-2H]-	253.4	32859911
AllCCS	[M+HCOO]-	258.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine	OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1	10056.6	Standard polar	33892256
N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine	OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1	4178.3	Standard non polar	33892256
N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine	OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1	8665.9	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 - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-0915221000-6b90a060b75aca6e93bb	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine , negative-QTOF	splash10-00kb-0902085500-14600ca1dd4816513255	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine , negative-QTOF	splash10-00kk-0803063900-b17cec1d2c1a64abaa9a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine , positive-QTOF	splash10-0f6y-0570209200-e1fde46de63ff7a4d064	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 10V, Positive-QTOF	splash10-000l-0110409400-4f8379ca08339beb56b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 20V, Positive-QTOF	splash10-0006-0210904000-5282243f2b4ade2b5ada	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 40V, Positive-QTOF	splash10-004l-3450902000-6c2f3285ba4e864f89c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 10V, Negative-QTOF	splash10-000i-0200001900-b6390069216c1ca339cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 20V, Negative-QTOF	splash10-00kr-0702129500-e4c85897c34f4f4638a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 40V, Negative-QTOF	splash10-03xu-4923405000-5c72592d6e4b7c481b8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 10V, Positive-QTOF	splash10-000j-0400112900-64926845ea8ccf5bc112	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 20V, Positive-QTOF	splash10-014j-2901226500-b58470d471c56b070ec1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 40V, Positive-QTOF	splash10-016u-1921701100-c0d97e468afee570a58e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 10V, Negative-QTOF	splash10-000i-0201004900-2d636704f5c36b1e4298	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 20V, Negative-QTOF	splash10-014i-1910006100-560ff949b4198d057741	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 40V, Negative-QTOF	splash10-014i-0911012000-6bfd1b4539d9083f331a	2021-09-24	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

FDB019626

KNApSAcK ID

C00058096

Chemspider ID

7986696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9810941

PDB ID

Not Available

ChEBI ID

139427

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 N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine (HMDB0039963)

MOL for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

3D MOL for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

3D SDF for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

3D-SDF for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

PDB for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

3D PDB for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

SMILES for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

INCHI for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

Structure for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

3D Structure for HMDB0039963 (N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra