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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:00:01 UTC

Update Date

2021-09-22 21:00:01 UTC

HMDB ID

HMDB0301775

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-feruloylapioside

Description

[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Based on a literature review very few articles have been published on [(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

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


  Mrv1533007301517422D          

 47 51  0  0  1  0            999 V2000
    7.9416    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -2.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -3.0329    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
    2.8579    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064   -1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -1.6352    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    8.4515   -1.1937    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
    7.6445   -1.0221    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
    5.4364   -3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    3.5253   -2.9599    0.0000 C   0  0  2  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
    3.2704   -3.7445    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035   -0.5806    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
    5.6913   -4.2591    0.0000 O   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
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -3.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -3.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -3.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  2  0  0  0  0
 23  9  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 28  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 23  2  0  0  0  0
 36 25  2  0  0  0  0
 28 37  1  1  0  0  0
 38 30  1  0  0  0  0
 39  1  1  0  0  0  0
 39 21  1  0  0  0  0
 40 13  1  0  0  0  0
 40 23  1  0  0  0  0
 41 14  1  0  0  0  0
 41 29  1  0  0  0  0
 42 22  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 29 43  1  1  0  0  0
 44  3  1  0  0  0  0
 45  9  1  0  0  0  0
 28 46  1  6  0  0  0
 29 47  1  6  0  0  0
M  END

HMDB0301775
     RDKit          3D
Kaempferol 3-feruloylapioside
 69 73  0  0  0  0  0  0  0  0999 V2000
    8.0820    2.0484   -4.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250    2.3915   -3.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    2.1139   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    1.5184   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    1.2364   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.6025   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3281    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.3183    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.5899   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522   -0.6399    2.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -1.2146    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.3474    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    0.8271    2.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.0828    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    0.5967    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.3624    1.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5122   -1.2674    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.3271    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.6334   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.1978   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    1.0807   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    1.8638   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    1.7748   -3.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    2.5617   -4.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    0.9183   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.1396   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -0.7545   -0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734   -1.4656    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9693   -1.5373    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129   -2.2760    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1214   -2.3185    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664   -2.9856    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -2.9469    2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888   -3.6689    3.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -2.1846    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -2.1192    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -2.7331    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.0467    2.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8621   -2.4051    2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.6051    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807    2.2148    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664    2.4713   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3011    3.0758   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    2.7314   -4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109    2.0692   -5.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4955    1.2462   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    0.3644   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    0.5702    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4280   -2.2353    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.2930    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.7108   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.9631    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.1083    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259    1.1488   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.5515   -3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    3.4787   -4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.8451   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.5203   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592   -0.9674   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4985   -3.0626    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663   -3.5643    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -3.8483    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9793   -2.9760    2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1675    2.4865    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    3.3244   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  2  0
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 16 38  1  0
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  5 40  2  0
 40 41  1  0
 41 42  2  0
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 38 12  1  0
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 26 20  1  0
 35 28  1  0
  1 44  1  0
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  6 48  1  0
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 11 50  1  0
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 13 52  1  0
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 21 56  1  0
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 25 59  1  0
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 31 62  1  0
 32 63  1  0
 34 64  1  0
 38 65  1  1
 39 66  1  0
 40 67  1  0
 41 68  1  0
 43 69  1  0
M  END


  Mrv1533007301517422D          

 47 51  0  0  1  0            999 V2000
    7.9416    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -2.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -3.0329    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
    2.8579    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064   -1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -1.6352    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    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
    9.0035   -0.5806    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
    5.6913   -4.2591    0.0000 O   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
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -3.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -3.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -3.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  2  0  0  0  0
 23  9  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 28  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 23  2  0  0  0  0
 36 25  2  0  0  0  0
 28 37  1  1  0  0  0
 38 30  1  0  0  0  0
 39  1  1  0  0  0  0
 39 21  1  0  0  0  0
 40 13  1  0  0  0  0
 40 23  1  0  0  0  0
 41 14  1  0  0  0  0
 41 29  1  0  0  0  0
 42 22  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 29 43  1  1  0  0  0
 44  3  1  0  0  0  0
 45  9  1  0  0  0  0
 28 46  1  6  0  0  0
 29 47  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301775

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCC1(O)CO[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29+,30?/m1/s1

> <INCHI_KEY>
JXONCIVNSCDGQY-NJOAVTLJSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.525

> <EXACT_MASS>
594.137340897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.73062412160441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.225720741999999

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865477802825477

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3722088059429645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.04638802060258

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993

> <JCHEM_REFRACTIVITY>
149.56330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301775
     RDKit          3D
Kaempferol 3-feruloylapioside
 69 73  0  0  0  0  0  0  0  0999 V2000
    8.0820    2.0484   -4.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250    2.3915   -3.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    2.1139   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    1.5184   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    1.2364   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.6025   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3281    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.3183    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.5899   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522   -0.6399    2.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -1.2146    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.3474    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    0.8271    2.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.0828    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    0.5967    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.3624    1.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5122   -1.2674    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.3271    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.6334   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.1978   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    1.0807   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    1.8638   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    1.7748   -3.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    2.5617   -4.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    0.9183   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.1396   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -0.7545   -0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734   -1.4656    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9693   -1.5373    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129   -2.2760    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1214   -2.3185    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664   -2.9856    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -2.9469    2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888   -3.6689    3.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -2.1846    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -2.1192    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -2.7331    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.0467    2.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8621   -2.4051    2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.6051    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807    2.2148    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664    2.4713   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3011    3.0758   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    2.7314   -4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109    2.0692   -5.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510    1.0244   -4.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    1.2462   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    0.3644   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    0.5702    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.3994    3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.2353    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.2930    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.7108   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.9631    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.1083    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259    1.1488   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.5515   -3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    3.4787   -4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.8451   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.5203   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592   -0.9674   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4985   -3.0626    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663   -3.5643    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -3.8483    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -0.8667    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -2.9760    2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    1.4389    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675    2.4865    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    3.3244   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 38 12  1  0
 36 18  1  0
 26 20  1  0
 35 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  1
 21 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 38 65  1  1
 39 66  1  0
 40 67  1  0
 41 68  1  0
 43 69  1  0
M  END

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      14.824   0.701   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.221  -4.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.685  -5.661   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.252  -3.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.178  -5.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.239  -3.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.611  -7.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.715  -4.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.776  -2.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.270  -1.908   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.148  -6.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.581  -5.525   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.105  -6.990   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.807  -1.084   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.624  -7.950   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.045  -5.049   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.944  -8.521   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.794  -0.443   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.642  -6.166   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.089  -5.525   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      13.161  -7.126   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.702  -3.877   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.670  -6.614   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.707  -3.921   0.000  0.00  0.00           H+0
CONECT    1   39                                                            
CONECT    2    8   15                                                       
CONECT    3    9   15   44                                                  
CONECT    4    6   16                                                       
CONECT    5    7   16                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8    2   19                                                       
CONECT    9    3   23   45                                                  
CONECT   10   15   21                                                       
CONECT   11   18   20                                                       
CONECT   12   18   22                                                       
CONECT   13   30   40                                                       
CONECT   14   30   41                                                       
CONECT   15    2    3   10                                                  
CONECT   16    4    5   26                                                  
CONECT   17    6    7   31                                                  
CONECT   18   11   12   32                                                  
CONECT   19    8   21   33                                                  
CONECT   20   11   24   34                                                  
CONECT   21   10   19   39                                                  
CONECT   22   12   24   42                                                  
CONECT   23    9   35   40                                                  
CONECT   24   20   22   25                                                  
CONECT   25   24   27   36                                                  
CONECT   26   16   27   42                                                  
CONECT   27   25   26   43                                                  
CONECT   28   29   30   37   46                                             
CONECT   29   28   41   43   47                                             
CONECT   30   13   14   28   38                                             
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   23                                                            
CONECT   36   25                                                            
CONECT   37   28                                                            
CONECT   38   30                                                            
CONECT   39    1   21                                                       
CONECT   40   13   23                                                       
CONECT   41   14   29                                                       
CONECT   42   22   26                                                       
CONECT   43   27   29                                                       
CONECT   44    3                                                            
CONECT   45    9                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0301775
HETATM    1  C1  UNL     1       8.082   2.048  -4.233  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.825   2.391  -3.076  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.297   2.114  -1.821  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.081   1.518  -1.632  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.543   1.236  -0.370  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.241   0.603  -0.241  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.710   0.328   0.926  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.378  -0.318   0.953  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.783  -0.590  -0.116  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.752  -0.640   2.122  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.528  -1.215   2.386  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.374  -0.347   2.077  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.484   0.827   2.858  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.126   0.083   0.684  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.206   0.597   0.803  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.905  -0.362   1.467  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.512  -1.267   0.546  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.909  -1.327   0.449  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.570  -0.633  -0.517  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.972   0.198  -1.539  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.791   1.081  -2.240  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.331   1.864  -3.275  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.001   1.775  -3.641  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.530   2.562  -4.683  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.171   0.918  -2.975  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.670   0.140  -1.931  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.908  -0.754  -0.493  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.573  -1.466   0.357  1.00  0.00           C  
HETATM   29  C21 UNL     1      -7.969  -1.537   0.311  1.00  0.00           C  
HETATM   30  C22 UNL     1      -8.713  -2.276   1.189  1.00  0.00           C  
HETATM   31  O9  UNL     1     -10.121  -2.319   1.105  1.00  0.00           O  
HETATM   32  C23 UNL     1      -8.066  -2.986   2.168  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.664  -2.947   2.257  1.00  0.00           C  
HETATM   34  O10 UNL     1      -6.089  -3.669   3.245  1.00  0.00           O  
HETATM   35  C25 UNL     1      -5.930  -2.185   1.348  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.561  -2.119   1.402  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.900  -2.733   2.259  1.00  0.00           O  
HETATM   38  C27 UNL     1      -0.952  -1.047   2.413  1.00  0.00           C  
HETATM   39  O12 UNL     1      -0.862  -2.405   2.136  1.00  0.00           O  
HETATM   40  C28 UNL     1       7.333   1.605   0.691  1.00  0.00           C  
HETATM   41  C29 UNL     1       8.581   2.215   0.547  1.00  0.00           C  
HETATM   42  C30 UNL     1       9.066   2.471  -0.716  1.00  0.00           C  
HETATM   43  O13 UNL     1      10.301   3.076  -0.907  1.00  0.00           O  
HETATM   44  H1  UNL     1       7.203   2.731  -4.323  1.00  0.00           H  
HETATM   45  H2  UNL     1       8.711   2.069  -5.146  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.651   1.024  -4.168  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.496   1.246  -2.498  1.00  0.00           H  
HETATM   48  H5  UNL     1       4.722   0.364  -1.181  1.00  0.00           H  
HETATM   49  H6  UNL     1       5.238   0.570   1.822  1.00  0.00           H  
HETATM   50  H7  UNL     1       1.500  -1.399   3.502  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.428  -2.235   1.907  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.279   1.293   2.518  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.110  -0.711  -0.071  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.756   0.963   0.371  1.00  0.00           H  
HETATM   55  H12 UNL     1      -2.733   0.108   2.090  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.826   1.149  -1.954  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.951   2.552  -3.827  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.173   3.479  -4.409  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.134   0.845  -3.255  1.00  0.00           H  
HETATM   60  H17 UNL     1      -1.963  -0.520  -1.482  1.00  0.00           H  
HETATM   61  H18 UNL     1      -8.459  -0.967  -0.472  1.00  0.00           H  
HETATM   62  H19 UNL     1     -10.499  -3.063   0.511  1.00  0.00           H  
HETATM   63  H20 UNL     1      -8.666  -3.564   2.856  1.00  0.00           H  
HETATM   64  H21 UNL     1      -5.196  -3.848   3.564  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.149  -0.867   3.468  1.00  0.00           H  
HETATM   66  H23 UNL     1      -0.979  -2.976   2.922  1.00  0.00           H  
HETATM   67  H24 UNL     1       7.020   1.439   1.701  1.00  0.00           H  
HETATM   68  H25 UNL     1       9.167   2.486   1.418  1.00  0.00           H  
HETATM   69  H26 UNL     1      10.839   3.324  -0.092  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6   40   40
CONECT    6    7    7   48
CONECT    7    8   49
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   50   51
CONECT   12   13   14   38
CONECT   13   52
CONECT   14   15   53   54
CONECT   15   16
CONECT   16   17   38   55
CONECT   17   18
CONECT   18   19   19   36
CONECT   19   20   27
CONECT   20   21   21   26
CONECT   21   22   56
CONECT   22   23   23   57
CONECT   23   24   25
CONECT   24   58
CONECT   25   26   26   59
CONECT   26   60
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   61
CONECT   30   31   32   32
CONECT   31   62
CONECT   32   33   63
CONECT   33   34   35   35
CONECT   34   64
CONECT   35   36
CONECT   36   37   37
CONECT   38   39   65
CONECT   39   66
CONECT   40   41   67
CONECT   41   42   42   68
CONECT   42   43
CONECT   43   69
END

HMDB0301775
     RDKit          3D
Kaempferol 3-feruloylapioside
 69 73  0  0  0  0  0  0  0  0999 V2000
    8.0820    2.0484   -4.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250    2.3915   -3.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    2.1139   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    1.5184   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    1.2364   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.6025   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3281    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.3183    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.5899   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522   -0.6399    2.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -1.2146    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.3474    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    0.8271    2.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.0828    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    0.5967    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.3624    1.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5122   -1.2674    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.3271    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.6334   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.1978   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    1.0807   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    1.8638   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    1.7748   -3.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    2.5617   -4.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    0.9183   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.1396   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -0.7545   -0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734   -1.4656    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9693   -1.5373    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129   -2.2760    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1214   -2.3185    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664   -2.9856    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -2.9469    2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888   -3.6689    3.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -2.1846    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -2.1192    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -2.7331    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.0467    2.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8621   -2.4051    2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.6051    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807    2.2148    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664    2.4713   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3011    3.0758   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    2.7314   -4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109    2.0692   -5.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510    1.0244   -4.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    1.2462   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    0.3644   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    0.5702    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.3994    3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.2353    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.2930    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.7108   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.9631    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.1083    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259    1.1488   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.5515   -3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    3.4787   -4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.8451   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.5203   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592   -0.9674   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4985   -3.0626    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663   -3.5643    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -3.8483    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -0.8667    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -2.9760    2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    1.4389    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675    2.4865    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    3.3244   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 38 12  1  0
 36 18  1  0
 26 20  1  0
 35 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  1
 21 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 38 65  1  1
 39 66  1  0
 40 67  1  0
 41 68  1  0
 43 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.525

Monoisotopic Molecular Weight

594.137340897

IUPAC Name

[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

185066-55-1

SMILES

[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCC1(O)CO[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@]1([H])O

InChI Identifier

InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29+,30?/m1/s1

InChI Key

JXONCIVNSCDGQY-NJOAVTLJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Methoxyphenol
Pentose monosaccharide
Benzopyran
Phenol ether
Phenoxy compound
Styrene
Anisole
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Pyran
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Vinylogous acid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
1,2-diol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111942 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.97	ALOGPS
logP	3.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.56 m³·mol⁻¹	ChemAxon
Polarizability	58.73 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
AllCCS	[M+H]+	234.069	32859911
AllCCS	[M+H-H2O]+	232.667	32859911
AllCCS	[M+Na]+	235.69	32859911
AllCCS	[M+NH4]+	235.333	32859911
AllCCS	[M-H]-	227.992	32859911
AllCCS	[M+Na-2H]-	229.55	32859911
AllCCS	[M+HCOO]-	231.41	32859911
DeepCCS	[M+H]+	224.875	30932474
DeepCCS	[M-H]-	222.959	30932474
DeepCCS	[M-2H]-	256.2	30932474
DeepCCS	[M+Na]+	230.615	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 10V, Positive-QTOF	splash10-002r-0392360000-af61704edeb8987c10ed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 20V, Positive-QTOF	splash10-000i-0290100000-a686a9eb7d2311fc4ca9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 40V, Positive-QTOF	splash10-00kr-0790000000-25370a4bcbb3ac813832	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 10V, Negative-QTOF	splash10-002u-0955170000-6a26c6519bff08b09986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 20V, Negative-QTOF	splash10-000i-0691010000-3a80428d5ac72cc45a73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 40V, Negative-QTOF	splash10-000i-0790000000-b1fc58102f366d08e459	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 10V, Positive-QTOF	splash10-0002-0000090000-9dd92b4536db782e86cc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 20V, Positive-QTOF	splash10-0002-0000090000-9ca20b1493104fdb742e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 40V, Positive-QTOF	splash10-0uxs-1900140000-ae23fa2401edb5134264	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 10V, Negative-QTOF	splash10-0006-0000090000-15ecfa4fbd57c3fda14c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 20V, Negative-QTOF	splash10-0006-0300090000-98778e740dfb4359cb67	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloylapioside 40V, Negative-QTOF	splash10-0i0c-1910120000-87e191879fbe35671d70	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001152

KNApSAcK ID

Not Available

Chemspider ID

24844684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-feruloylapioside (HMDB0301775)

MOL for HMDB0301775 (Kaempferol 3-feruloylapioside)

3D MOL for HMDB0301775 (Kaempferol 3-feruloylapioside)

3D SDF for HMDB0301775 (Kaempferol 3-feruloylapioside)

3D-SDF for HMDB0301775 (Kaempferol 3-feruloylapioside)

PDB for HMDB0301775 (Kaempferol 3-feruloylapioside)

3D PDB for HMDB0301775 (Kaempferol 3-feruloylapioside)

SMILES for HMDB0301775 (Kaempferol 3-feruloylapioside)

INCHI for HMDB0301775 (Kaempferol 3-feruloylapioside)

Structure for HMDB0301775 (Kaempferol 3-feruloylapioside)

3D Structure for HMDB0301775 (Kaempferol 3-feruloylapioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra