NP-MRD: Showing NP-Card for Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside (NP0053887)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 00:24:22 UTC

Updated at

2022-04-28 00:24:22 UTC

NP-MRD ID

NP0053887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside

Description

[(2R,3S,4S,5S,6S)-6-{[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside is found in Crambe tataria. Based on a literature review very few articles have been published on [(2R,3S,4S,5S,6S)-6-{[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202242D          

 54 59  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  6  0  0  0
 15 33  1  1  0  0  0
 14 34  1  1  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 44 51  1  1  0  0  0
 43 52  1  6  0  0  0
  3 53  1  0  0  0  0
  1 54  1  0  0  0  0
M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    2.3078    3.5352   -0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    3.0252   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    3.7958    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012    3.2223    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    3.8772    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    3.1784    1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    3.7354    1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2115    5.0253    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4307    5.5852    1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    5.7503    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    5.1543    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    1.7401    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    0.9579    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.4393    0.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0798   -1.1160    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.4337    0.9258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2948   -3.1890    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -3.9440   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -3.5756   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -2.3396   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -1.4810    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -0.2847    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    0.0672   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.2239   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    2.2337    0.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4460    2.1228    1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5689    2.8752    1.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5719    2.1700    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6928    2.9951    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    4.2926    1.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8907    5.2279    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    4.6090    1.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6524    5.9031    0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    3.5574    0.1045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9125    3.7857   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -0.8044   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -1.9537   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -4.4437   -1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -5.5908   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -6.4313   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -7.6436   -3.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -8.4822   -4.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -8.0848   -2.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -7.2608   -2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -7.7249   -1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -6.0243   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -5.2030   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -5.5011   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -2.8530    1.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6434   -4.1132    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.5294   -0.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5759   -2.7866   -1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -1.0021   -0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5487   -0.7170    0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    4.8217   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    2.1867    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    2.1554    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781    3.1442    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1373    5.0631    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    6.7618    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    5.7499    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    0.8680   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.4495    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -0.2372    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -2.2888    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.7212    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.3109    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    2.0189    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436    2.9328    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    1.9000   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998    1.2525    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2170    2.8790    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7960    4.4390    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    5.0065    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    4.4071    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476    6.3234    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    3.5951   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    3.2061   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652   -0.5257   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.5980   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -6.0752   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -8.3683   -5.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -9.0332   -3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -7.3447   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -2.1622    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -4.5789    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -2.9644   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -2.0838   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.6679   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -1.5160    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 37  1  0
 37 36  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12  2  1  0
  2  1  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
 14 53  1  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
 51 49  1  0
 49 50  1  0
 18 47  1  0
 47 48  2  0
 47 46  1  0
 46 44  2  0
 44 45  1  0
 44 43  1  0
 43 41  2  0
 41 42  1  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 25 34  1  0
 34 35  1  0
 34 32  1  0
 32 33  1  0
 32 30  1  0
 30 31  1  0
 30 27  1  0
 36 23  1  0
 38 19  1  0
 49 16  1  0
 39 46  1  0
 11  5  1  0
 29 72  1  0
 28 70  1  0
 28 71  1  0
 27 69  1  1
 25 68  1  1
 22 67  1  0
 21 66  1  0
 37 80  1  0
 36 79  1  0
 16 65  1  1
 14 64  1  1
 13 62  1  0
 13 63  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 53 89  1  6
 54 90  1  0
 51 87  1  6
 52 88  1  0
 49 85  1  1
 50 86  1  0
 45 84  1  0
 43 83  1  0
 42 82  1  0
 40 81  1  0
 34 77  1  6
 35 78  1  0
 32 75  1  1
 33 76  1  0
 30 73  1  6
 31 74  1  0
M  END


  Mrv1652304282202242D          

 54 59  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  6  0  0  0
 15 33  1  1  0  0  0
 14 34  1  1  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 44 51  1  1  0  0  0
 43 52  1  6  0  0  0
  3 53  1  0  0  0  0
  1 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+/t22-,23-,26-,27-,29+,30+,31-,32+,35-,36+/m1/s1

> <INCHI_KEY>
GTTHRFWSXLOEPD-FEUIMJLMSA-N

> <FORMULA>
C36H36O18

> <MOLECULAR_WEIGHT>
756.666

> <EXACT_MASS>
756.190164319

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.19080758217508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5S,6S)-6-{[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.6209873286666657

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.95453779581586

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374892749419451

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110339111198

> <JCHEM_POLAR_SURFACE_AREA>
291.81999999999994

> <JCHEM_REFRACTIVITY>
180.98760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S,6S)-6-{[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   54                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   16                                                            
CONECT   33   15                                                            
CONECT   34   14                                                            
CONECT   35    8   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   44                                                            
CONECT   52   43                                                            
CONECT   53    3                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5S,6S)-6-{[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₈

Average Mass

756.6660 Da

Monoisotopic Mass

756.19016 Da

IUPAC Name

Traditional Name

[(2R,3S,4S,5S,6S)-6-{[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+/t22-,23-,26-,27-,29+,30+,31-,32+,35-,36+/m1/s1

InChI Key

GTTHRFWSXLOEPD-FEUIMJLMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Crambe tataria	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.23	ALOGPS
logP	0.62	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.99 m³·mol⁻¹	ChemAxon
Polarizability	73.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162789495

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside (NP0053887)

MOL for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

3D MOL for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

3D SDF for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

3D-SDF for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

PDB for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

3D PDB for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

SMILES for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

INCHI for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

Structure for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)

3D Structure for NP0053887 (Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside)