Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:50:05 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037583

Secondary Accession Numbers

HMDB37583

Metabolite Identification

Common Name

6''-p-Coumaroylprunin

Description

6''-p-Coumaroylprunin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 6''-p-Coumaroylprunin has been detected, but not quantified in, cashew nuts (Anacardium occidentale) and nuts. This could make 6''-p-coumaroylprunin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-p-Coumaroylprunin.

Structure

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


  Mrv0541 02241208312D          

 42 46  0  0  0  0            999 V2000
    1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0037583
     RDKit          3D
6''-p-Coumaroylprunin
 70 74  0  0  0  0  0  0  0  0999 V2000
    4.2472    1.2329   -3.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.1919   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    1.4277   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290    1.3757   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102    1.5962   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.8961   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998    2.0934   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5383    1.9886    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592    2.1848    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5651    1.6878    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783    1.4958    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.9249   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    0.6961   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.4812   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2315   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.0367   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.1598    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.3929   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.5881   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.8175   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -2.0138   -3.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -1.8622   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -1.6659    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -1.4385    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -1.7135    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -1.3542    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    0.1227    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    1.0634    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    2.4286    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8355    2.8708    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    4.2344    1.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129    1.9233    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4855    0.5832    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079   -1.7604   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079   -2.0976   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -2.6258   -2.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -2.1386   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -3.3455    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -1.6018    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -2.5573    1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.4518    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.0131   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    1.6384   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    1.1514   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624    1.9886   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9669    2.3314   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315    1.3410    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8532    1.6102    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867    1.2530    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    1.5837   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.1388   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.5133    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.1717   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.5553   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -1.9879   -3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.2904    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8415   -1.8643    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    0.7447    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507    3.1648    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7032    4.6997    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5849    2.2699    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1751   -0.1741    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4345   -2.5988   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2263   -0.8634   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.2811   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -4.1046   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -1.2261    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -3.3218    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.0541    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.8618    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11  5  1  0
 41 14  1  0
 24 18  1  0
 33 27  1  0
 35 22  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 19 54  1  0
 21 55  1  0
 24 56  1  0
 26 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
M  END


  Mrv0541 02241208312D          

 42 46  0  0  0  0            999 V2000
    1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037583

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+

> <INCHI_KEY>
PLORCKNHUZJPKH-XCVCLJGOSA-N

> <FORMULA>
C30H28O12

> <MOLECULAR_WEIGHT>
580.5361

> <EXACT_MASS>
580.15807636

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
57.98154377137837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.2973653533333334

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.56166261795999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.054340436231264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102896195207

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
144.98279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037583
     RDKit          3D
6''-p-Coumaroylprunin
 70 74  0  0  0  0  0  0  0  0999 V2000
    4.2472    1.2329   -3.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.1919   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    1.4277   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290    1.3757   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102    1.5962   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.8961   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998    2.0934   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5383    1.9886    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592    2.1848    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5651    1.6878    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783    1.4958    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.9249   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    0.6961   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.4812   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2315   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.0367   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.1598    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.3929   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.5881   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.8175   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -2.0138   -3.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -1.8622   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -1.6659    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -1.4385    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -1.7135    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -1.3542    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    0.1227    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    1.0634    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    2.4286    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8355    2.8708    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    4.2344    1.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129    1.9233    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4855    0.5832    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079   -1.7604   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079   -2.0976   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -2.6258   -2.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -2.1386   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -3.3455    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -1.6018    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -2.5573    1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.4518    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.0131   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    1.6384   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    1.1514   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624    1.9886   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9669    2.3314   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315    1.3410    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8532    1.6102    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867    1.2530    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    1.5837   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.1388   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.5133    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.1717   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.5553   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -1.9879   -3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.2904    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8415   -1.8643    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    0.7447    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507    3.1648    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7032    4.6997    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5849    2.2699    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1751   -0.1741    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4345   -2.5988   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2263   -0.8634   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.2811   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -4.1046   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -1.2261    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -3.3218    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.0541    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.8618    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11  5  1  0
 41 14  1  0
 24 18  1  0
 33 27  1  0
 35 22  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 19 54  1  0
 21 55  1  0
 24 56  1  0
 26 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
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       3.334   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.666  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.000  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.000   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.666   1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.666   3.465   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.335  -1.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.667  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.667   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.335   1.925   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.335   3.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.333  -3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.002  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.002  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.333  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.668  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.668  -2.695   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.003  -3.465   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.000  -1.155   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.000   1.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.667  -1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.002  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.334  -1.155   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.669  -0.385   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.334   1.925   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.002   1.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.667   1.925   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.667   3.465   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.000  -2.695   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.000  -1.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.670  -1.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.002  -0.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.002   1.155   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.336   1.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.336  -1.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.671  -0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.671   1.155   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.003   1.925   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   11                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15                                                       
CONECT   15    9   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   33                                                       
CONECT   28   29                                                            
CONECT   29   25   28   30                                                  
CONECT   30   22   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   27   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   41                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   38   40   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037583
HETATM    1  O1  UNL     1       4.247   1.233  -3.529  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.667   1.192  -2.346  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.090   1.428  -2.066  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.529   1.376  -0.828  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.910   1.596  -0.473  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.887   1.896  -1.381  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.200   2.093  -0.973  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.538   1.989   0.362  1.00  0.00           C  
HETATM    9  O2  UNL     1      11.859   2.185   0.785  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.565   1.688   1.285  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.278   1.496   0.873  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.767   0.925  -1.341  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.399   0.696  -1.604  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.746   0.481  -0.247  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.426   0.231  -0.263  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.036  -1.037  -0.440  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.260  -1.160   0.238  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.502  -1.393  -0.243  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.869  -1.588  -1.547  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.193  -1.818  -1.895  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.546  -2.014  -3.224  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.211  -1.862  -0.963  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.845  -1.666   0.353  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.536  -1.438   0.711  1.00  0.00           C  
HETATM   25  O7  UNL     1      -5.878  -1.713   1.275  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.196  -1.354   1.000  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.388   0.123   1.211  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.508   1.063   0.728  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.739   2.429   0.954  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.836   2.871   1.657  1.00  0.00           C  
HETATM   31  O8  UNL     1      -8.068   4.234   1.884  1.00  0.00           O  
HETATM   32  C24 UNL     1      -8.713   1.923   2.138  1.00  0.00           C  
HETATM   33  C25 UNL     1      -8.486   0.583   1.915  1.00  0.00           C  
HETATM   34  C26 UNL     1      -7.708  -1.760  -0.348  1.00  0.00           C  
HETATM   35  C27 UNL     1      -6.608  -2.098  -1.272  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.867  -2.626  -2.413  1.00  0.00           O  
HETATM   37  C28 UNL     1       0.931  -2.139  -0.073  1.00  0.00           C  
HETATM   38  O10 UNL     1       0.331  -3.345   0.172  1.00  0.00           O  
HETATM   39  C29 UNL     1       1.685  -1.602   1.155  1.00  0.00           C  
HETATM   40  O11 UNL     1       2.529  -2.557   1.664  1.00  0.00           O  
HETATM   41  C30 UNL     1       2.508  -0.452   0.621  1.00  0.00           C  
HETATM   42  O12 UNL     1       3.565  -1.013  -0.133  1.00  0.00           O  
HETATM   43  H1  UNL     1       6.730   1.638  -2.900  1.00  0.00           H  
HETATM   44  H2  UNL     1       5.784   1.151  -0.060  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.662   1.989  -2.434  1.00  0.00           H  
HETATM   46  H4  UNL     1      10.967   2.331  -1.705  1.00  0.00           H  
HETATM   47  H5  UNL     1      12.432   1.341   0.799  1.00  0.00           H  
HETATM   48  H6  UNL     1       9.853   1.610   2.330  1.00  0.00           H  
HETATM   49  H7  UNL     1       7.487   1.253   1.583  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.914   1.584  -2.066  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.312  -0.139  -2.288  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.865   1.513   0.249  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.245  -1.172  -1.521  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.079  -1.555  -2.289  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.814  -1.988  -3.916  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.299  -1.290   1.770  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.841  -1.864   1.758  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.638   0.745   0.173  1.00  0.00           H  
HETATM   59  H17 UNL     1      -6.051   3.165   0.572  1.00  0.00           H  
HETATM   60  H18 UNL     1      -7.703   4.700   2.706  1.00  0.00           H  
HETATM   61  H19 UNL     1      -9.585   2.270   2.696  1.00  0.00           H  
HETATM   62  H20 UNL     1      -9.175  -0.174   2.293  1.00  0.00           H  
HETATM   63  H21 UNL     1      -8.435  -2.599  -0.250  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.226  -0.863  -0.809  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.717  -2.281  -0.842  1.00  0.00           H  
HETATM   66  H24 UNL     1       0.919  -4.105  -0.131  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.979  -1.226   1.917  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.051  -3.322   2.077  1.00  0.00           H  
HETATM   69  H27 UNL     1       2.960   0.054   1.502  1.00  0.00           H  
HETATM   70  H28 UNL     1       3.797  -1.862   0.330  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   43
CONECT    4    5   44
CONECT    5    6    6   11
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   10
CONECT    9   47
CONECT   10   11   11   48
CONECT   11   49
CONECT   12   13
CONECT   13   14   50   51
CONECT   14   15   41   52
CONECT   15   16
CONECT   16   17   37   53
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   54
CONECT   20   21   22   22
CONECT   21   55
CONECT   22   23   35
CONECT   23   24   24   25
CONECT   24   56
CONECT   25   26
CONECT   26   27   34   57
CONECT   27   28   28   33
CONECT   28   29   58
CONECT   29   30   30   59
CONECT   30   31   32
CONECT   31   60
CONECT   32   33   33   61
CONECT   33   62
CONECT   34   35   63   64
CONECT   35   36   36
CONECT   37   38   39   65
CONECT   38   66
CONECT   39   40   41   67
CONECT   40   68
CONECT   41   42   69
CONECT   42   70
END

HMDB0037583
     RDKit          3D
6''-p-Coumaroylprunin
 70 74  0  0  0  0  0  0  0  0999 V2000
    4.2472    1.2329   -3.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.1919   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    1.4277   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290    1.3757   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102    1.5962   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.8961   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998    2.0934   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5383    1.9886    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592    2.1848    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5651    1.6878    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783    1.4958    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.9249   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    0.6961   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.4812   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2315   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.0367   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.1598    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.3929   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.5881   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.8175   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -2.0138   -3.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -1.8622   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -1.6659    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -1.4385    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -1.7135    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -1.3542    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    0.1227    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    1.0634    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    2.4286    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8355    2.8708    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    4.2344    1.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129    1.9233    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4855    0.5832    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079   -1.7604   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079   -2.0976   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -2.6258   -2.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -2.1386   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -3.3455    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -1.6018    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -2.5573    1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.4518    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.0131   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    1.6384   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    1.1514   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624    1.9886   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9669    2.3314   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315    1.3410    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8532    1.6102    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867    1.2530    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    1.5837   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.1388   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.5133    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.1717   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.5553   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -1.9879   -3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.2904    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8415   -1.8643    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    0.7447    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507    3.1648    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7032    4.6997    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5849    2.2699    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1751   -0.1741    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4345   -2.5988   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2263   -0.8634   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.2811   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -4.1046   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -1.2261    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -3.3218    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.0541    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.8618    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11  5  1  0
 41 14  1  0
 24 18  1  0
 33 27  1  0
 35 22  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 19 54  1  0
 21 55  1  0
 24 56  1  0
 26 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prunin 6''-P-coumarate	HMDB
(3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator
Prunin 6''-p-coumaric acid	Generator

Chemical Formula

C₃₀H₂₈O₁₂

Average Molecular Weight

580.5361

Monoisotopic Molecular Weight

580.15807636

IUPAC Name

(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

96686-70-3

SMILES

OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+

InChI Key

PLORCKNHUZJPKH-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
Benzopyran
Chromane
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Ketone
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037583)

Cellular substructure

Membrane (HMDB: HMDB0037583)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037583)

Source

Exogenous

Food

Food (HMDB: HMDB0037583)

Nut

Cashew nut (FooDB: FOOD00011)
Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0037583)

Not Available

Nutrient (HMDB: HMDB0037583)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	164 - 166 °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	0.13 g/L	ALOGPS
logP	2.62	ALOGPS
logP	3.3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.98 m³·mol⁻¹	ChemAxon
Polarizability	57.98 Å³	ChemAxon
Number of Rings	5	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]+	233.394	30932474
DeepCCS	[M-H]-	231.569	30932474
DeepCCS	[M-2H]-	264.811	30932474
DeepCCS	[M+Na]+	239.12	30932474
AllCCS	[M+H]+	232.0	32859911
AllCCS	[M+H-H2O]+	230.7	32859911
AllCCS	[M+NH4]+	233.2	32859911
AllCCS	[M+Na]+	233.6	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	225.3	32859911
AllCCS	[M+HCOO]-	227.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-p-Coumaroylprunin	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O	6994.4	Standard polar	33892256
6''-p-Coumaroylprunin	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O	5040.7	Standard non polar	33892256
6''-p-Coumaroylprunin	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O	5699.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-p-Coumaroylprunin,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5518.7	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5545.6	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	5568.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5530.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5519.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1O	5527.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5467.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5527.4	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5491.7	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5492.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5483.8	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5491.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #15	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5472.5	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5488.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5491.8	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5472.0	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	5478.3	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1	5520.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5529.8	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5467.5	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5447.7	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5385.0	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #10	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5407.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1	5421.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5402.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5354.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5383.7	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5357.5	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5355.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5365.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5395.4	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5379.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5370.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5406.6	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5366.4	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5357.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5402.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5404.4	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5383.7	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5378.8	Semi standard non polar	33892256
6''-p-Coumaroylprunin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5381.4	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5269.6	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5308.0	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5276.4	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5245.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5268.3	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5262.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5271.3	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5275.5	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5262.8	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5264.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5267.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5291.4	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5321.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5271.0	Semi standard non polar	33892256
6''-p-Coumaroylprunin,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5274.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5798.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5819.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	5828.3	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5788.9	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5806.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1O	5803.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	5979.5	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	6007.3	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	6006.3	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6005.7	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5983.2	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5993.7	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5996.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5985.8	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5985.7	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5990.6	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5997.8	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1	6021.1	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	6043.4	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	6002.6	Semi standard non polar	33892256
6''-p-Coumaroylprunin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5975.4	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 - 6''-p-Coumaroylprunin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-3692330000-ff6ab7635f16f4c61bb9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (1 TMS) - 70eV, Positive	splash10-00a2-4946404000-81e5ed069e016434ef9e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS ("6''-p-Coumaroylprunin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-p-Coumaroylprunin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 10V, Positive-QTOF	splash10-00di-0490350000-8d5e6d0f3ae205249e3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 20V, Positive-QTOF	splash10-05fr-0490000000-49b6b958c360145e5998	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 40V, Positive-QTOF	splash10-05fs-0950000000-ad43cc4c7bc8bae08bd8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 10V, Negative-QTOF	splash10-03mj-0940140000-bf91316ba67881bef01a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 20V, Negative-QTOF	splash10-022a-0950000000-1f7aad2dd4cc3fc6276a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 40V, Negative-QTOF	splash10-02mj-1960000000-038a81b25f1689d0be32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 10V, Negative-QTOF	splash10-004i-0000090000-414fbd939c43ed66f3d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 20V, Negative-QTOF	splash10-056r-0000980000-3e10f06adb5d71d921f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 40V, Negative-QTOF	splash10-014i-0900400000-60e3e91292d3380de67b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 10V, Positive-QTOF	splash10-001i-0000090000-2b6c47ac52ca25c098ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 20V, Positive-QTOF	splash10-03ea-0400960000-8480ba15165987e77dcd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-p-Coumaroylprunin 40V, Positive-QTOF	splash10-03di-0300900000-c58501e7b4cc084b3a32	2021-09-23	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

FDB016686

KNApSAcK ID

C00008211

Chemspider ID

4873987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6290103

PDB ID

Not Available

ChEBI ID

176241

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 6''-p-Coumaroylprunin (HMDB0037583)

MOL for HMDB0037583 (6''-p-Coumaroylprunin)

3D MOL for HMDB0037583 (6''-p-Coumaroylprunin)

3D SDF for HMDB0037583 (6''-p-Coumaroylprunin)

3D-SDF for HMDB0037583 (6''-p-Coumaroylprunin)

PDB for HMDB0037583 (6''-p-Coumaroylprunin)

3D PDB for HMDB0037583 (6''-p-Coumaroylprunin)

SMILES for HMDB0037583 (6''-p-Coumaroylprunin)

INCHI for HMDB0037583 (6''-p-Coumaroylprunin)

Structure for HMDB0037583 (6''-p-Coumaroylprunin)

3D Structure for HMDB0037583 (6''-p-Coumaroylprunin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra