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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:27:26 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035464

Secondary Accession Numbers

HMDB35464

Metabolite Identification

Common Name

6''-Acetylapiin

Description

6''-Acetylapiin, also known as apiin, 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''-Acetylapiin has been detected, but not quantified in, herbs and spices. This could make 6''-acetylapiin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-Acetylapiin.

Structure

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


  Mrv0541 05061308292D          

 43 47  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    1.2375    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
    2.8579    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -1.5152   -2.4705    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -3.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.9776    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
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19  7  2  0  0  0  0
 20  9  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 11  1  0  0  0  0
 28 25  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  2  0  0  0  0
 31 14  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 25  1  0  0  0  0
 37 28  1  0  0  0  0
 38  9  1  0  0  0  0
 38 12  1  0  0  0  0
 39 11  1  0  0  0  0
 39 27  1  0  0  0  0
 40 15  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 19  1  0  0  0  0
 42 20  1  0  0  0  0
 42 26  1  0  0  0  0
 43 24  1  0  0  0  0
 43 27  1  0  0  0  0
M  END

HMDB0035464
     RDKit          3D
6''-Acetylapiin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.5539    6.9628    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    6.2345    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    6.0696    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    5.7872    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    5.1142    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    3.6939   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    3.1232   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.7394   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.1087   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    0.4712   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    0.3784    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.2753    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -0.3648    3.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.8505    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -1.5035    1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -1.5754    3.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -2.0601    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -1.9711   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -2.5655   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -3.2402   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693   -3.7970   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2380   -3.6830   -2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -4.2244   -2.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -3.0080   -2.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -2.4562   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.3357   -0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.7814   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.1327   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.1263   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    0.3330   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.0083   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -1.5107   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -2.7552    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -3.1926    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -3.7478   -1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -4.1020    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -3.5425    2.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.8263    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.3887    1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.2037   -1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    2.7509   -2.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    3.3762   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    3.0725    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    7.1724    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    6.3429    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    7.9438    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    5.2612    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    5.6489   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.1109    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.6971    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.8009    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    0.0416    3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -2.5653    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961   -3.3624    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593   -4.3268   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0916   -3.6067   -3.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.9142   -3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -1.9223   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0858   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    0.4743   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.1823   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.4953   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -2.5859    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -4.0148   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -5.0076    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -4.4734    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -4.2447    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.8738    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -1.5230    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.8954   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    3.0299   -3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    4.2023   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    2.9158    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  9 10  1  0
 10 11  2  0
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  8 29  1  0
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 29 40  1  0
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 42 43  1  0
 42  6  1  0
 28 10  1  0
 38 31  1  0
 27 14  1  0
 25 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
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 33 63  1  0
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 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
M  END


  Mrv0541 05061308292D          

 43 47  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5152   -2.4705    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -3.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.9776    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
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19  7  2  0  0  0  0
 20  9  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 11  1  0  0  0  0
 28 25  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  2  0  0  0  0
 31 14  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 25  1  0  0  0  0
 37 28  1  0  0  0  0
 38  9  1  0  0  0  0
 38 12  1  0  0  0  0
 39 11  1  0  0  0  0
 39 27  1  0  0  0  0
 40 15  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 19  1  0  0  0  0
 42 20  1  0  0  0  0
 42 26  1  0  0  0  0
 43 24  1  0  0  0  0
 43 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035464

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3

> <INCHI_KEY>
IJUKPRHUCJJFTO-UHFFFAOYSA-N

> <FORMULA>
C28H30O15

> <MOLECULAR_WEIGHT>
606.5288

> <EXACT_MASS>
606.15847029

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.383922607889545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-0.3967526093333333

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933106132252007

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305430132848578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999994

> <JCHEM_REFRACTIVITY>
140.87999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035464
     RDKit          3D
6''-Acetylapiin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.5539    6.9628    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    6.2345    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    6.0696    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    5.7872    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    5.1142    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    3.6939   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    3.1232   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.7394   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.1087   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    0.4712   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    0.3784    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.2753    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -0.3648    3.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.8505    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -1.5035    1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -1.5754    3.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -2.0601    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -1.9711   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -2.5655   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -3.2402   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693   -3.7970   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2380   -3.6830   -2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -4.2244   -2.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -3.0080   -2.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -2.4562   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.3357   -0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.7814   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.1327   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.1263   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    0.3330   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.0083   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -1.5107   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -2.7552    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -3.1926    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -3.7478   -1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -4.1020    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -3.5425    2.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.8263    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.3887    1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.2037   -1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    2.7509   -2.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    3.3762   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    3.0725    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    7.1724    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    6.3429    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    7.9438    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    5.2612    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    5.6489   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.1109    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.6971    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.8009    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    0.0416    3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -2.5653    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961   -3.3624    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593   -4.3268   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0916   -3.6067   -3.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.9142   -3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -1.9223   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0858   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    0.4743   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.1823   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.4953   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -2.5859    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -4.0148   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -5.0076    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -4.4734    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -4.2447    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.8738    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -1.5230    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.8954   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    3.0299   -3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    4.2023   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    2.9158    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  6  1  0
 28 10  1  0
 38 31  1  0
 27 14  1  0
 25 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 33 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.859  -6.396   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.352  -6.717   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.741  -5.558   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.074  -2.454   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    4   13                                                       
CONECT    3    5   13                                                       
CONECT    4    2   14                                                       
CONECT    5    3   14                                                       
CONECT    6   15   16                                                       
CONECT    7   15   19                                                       
CONECT    8   17   18                                                       
CONECT    9   20   38                                                       
CONECT   10   28   29                                                       
CONECT   11   28   39                                                       
CONECT   12    1   30   38                                                  
CONECT   13    2    3   18                                                  
CONECT   14    4    5   31                                                  
CONECT   15    6    7   40                                                  
CONECT   16    6   21   32                                                  
CONECT   17    8   21   33                                                  
CONECT   18    8   13   41                                                  
CONECT   19    7   21   41                                                  
CONECT   20    9   22   42                                                  
CONECT   21   16   17   19                                                  
CONECT   22   20   23   34                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   26   43                                                  
CONECT   25   27   28   36                                                  
CONECT   26   24   40   42                                                  
CONECT   27   25   39   43                                                  
CONECT   28   10   11   25   37                                             
CONECT   29   10                                                            
CONECT   30   12                                                            
CONECT   31   14                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   25                                                            
CONECT   37   28                                                            
CONECT   38    9   12                                                       
CONECT   39   11   27                                                       
CONECT   40   15   26                                                       
CONECT   41   18   19                                                       
CONECT   42   20   26                                                       
CONECT   43   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0035464
HETATM    1  C1  UNL     1      -4.554   6.963   2.220  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.957   6.235   1.037  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.736   6.070   0.077  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.710   5.787   0.978  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.904   5.114   0.115  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.219   3.694  -0.148  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.197   3.123  -0.997  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.213   1.739  -0.661  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.062   1.109  -1.091  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.866   0.471  -0.321  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.763   0.378   1.035  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.716  -0.275   1.814  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.601  -0.365   3.196  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.800  -0.850   1.222  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.755  -1.504   1.989  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.639  -1.575   3.223  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.829  -2.060   1.284  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.941  -1.971  -0.079  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.078  -2.566  -0.780  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.097  -3.240  -0.160  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.169  -3.797  -0.866  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.238  -3.683  -2.231  1.00  0.00           C  
HETATM   23  O7  UNL     1       9.289  -4.224  -2.960  1.00  0.00           O  
HETATM   24  C17 UNL     1       7.220  -3.008  -2.859  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.160  -2.456  -2.176  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.995  -1.336  -0.738  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.948  -0.781  -0.152  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.995  -0.133  -0.889  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.475   1.126  -1.247  1.00  0.00           C  
HETATM   30  O9  UNL     1      -3.065   0.333  -0.279  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.053  -1.008  -0.589  1.00  0.00           C  
HETATM   32  O10 UNL     1      -4.319  -1.511  -0.513  1.00  0.00           O  
HETATM   33  C23 UNL     1      -4.296  -2.755   0.092  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.851  -3.193   0.173  1.00  0.00           C  
HETATM   35  O11 UNL     1      -2.455  -3.748  -1.020  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.605  -4.102   1.353  1.00  0.00           C  
HETATM   37  O12 UNL     1      -3.003  -3.542   2.546  1.00  0.00           O  
HETATM   38  C26 UNL     1      -2.183  -1.826   0.377  1.00  0.00           C  
HETATM   39  O13 UNL     1      -2.309  -1.389   1.676  1.00  0.00           O  
HETATM   40  C27 UNL     1      -3.338   2.204  -1.787  1.00  0.00           C  
HETATM   41  O14 UNL     1      -2.721   2.751  -2.904  1.00  0.00           O  
HETATM   42  C28 UNL     1      -3.530   3.376  -0.787  1.00  0.00           C  
HETATM   43  O15 UNL     1      -4.546   3.072   0.090  1.00  0.00           O  
HETATM   44  H1  UNL     1      -3.776   7.172   2.975  1.00  0.00           H  
HETATM   45  H2  UNL     1      -5.331   6.343   2.700  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.935   7.944   1.878  1.00  0.00           H  
HETATM   47  H4  UNL     1      -0.805   5.261   0.331  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.021   5.649  -0.907  1.00  0.00           H  
HETATM   49  H6  UNL     1      -2.151   3.111   0.791  1.00  0.00           H  
HETATM   50  H7  UNL     1      -1.348   1.697   0.441  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.056   0.801   1.582  1.00  0.00           H  
HETATM   52  H9  UNL     1       0.819   0.042   3.698  1.00  0.00           H  
HETATM   53  H10 UNL     1       5.567  -2.565   1.881  1.00  0.00           H  
HETATM   54  H11 UNL     1       7.096  -3.362   0.916  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.959  -4.327  -0.323  1.00  0.00           H  
HETATM   56  H13 UNL     1      10.092  -3.607  -3.101  1.00  0.00           H  
HETATM   57  H14 UNL     1       7.272  -2.914  -3.951  1.00  0.00           H  
HETATM   58  H15 UNL     1       5.355  -1.922  -2.675  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.123  -0.086  -1.968  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.107   0.474  -2.089  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.558  -1.182  -1.590  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.951  -3.495  -0.382  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.619  -2.586   1.161  1.00  0.00           H  
HETATM   64  H21 UNL     1      -3.246  -4.015  -1.540  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.237  -5.008   1.191  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.562  -4.473   1.380  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.045  -4.245   3.242  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.135  -1.874   0.014  1.00  0.00           H  
HETATM   69  H26 UNL     1      -1.459  -1.523   2.187  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.358   1.895  -2.051  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.397   3.030  -3.592  1.00  0.00           H  
HETATM   72  H29 UNL     1      -3.843   4.202  -1.447  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.141   2.916   0.984  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   47   48
CONECT    6    7   42   49
CONECT    7    8
CONECT    8    9   29   50
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   51
CONECT   12   13   14   14
CONECT   13   52
CONECT   14   15   27
CONECT   15   16   16   17
CONECT   17   18   18   53
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   23   24
CONECT   23   56
CONECT   24   25   25   57
CONECT   25   58
CONECT   26   27
CONECT   27   28   28
CONECT   28   59
CONECT   29   30   40   60
CONECT   30   31
CONECT   31   32   38   61
CONECT   32   33
CONECT   33   34   62   63
CONECT   34   35   36   38
CONECT   35   64
CONECT   36   37   65   66
CONECT   37   67
CONECT   38   39   68
CONECT   39   69
CONECT   40   41   42   70
CONECT   41   71
CONECT   42   43   72
CONECT   43   73
END

HMDB0035464
     RDKit          3D
6''-Acetylapiin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.5539    6.9628    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    6.2345    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    6.0696    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    5.7872    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    5.1142    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    3.6939   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    3.1232   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.7394   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.1087   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    0.4712   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    0.3784    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.2753    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -0.3648    3.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.8505    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -1.5035    1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -1.5754    3.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -2.0601    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -1.9711   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -2.5655   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -3.2402   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693   -3.7970   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2380   -3.6830   -2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -4.2244   -2.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -3.0080   -2.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -2.4562   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.3357   -0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.7814   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.1327   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.1263   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    0.3330   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.0083   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -1.5107   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -2.7552    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -3.1926    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -3.7478   -1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -4.1020    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -3.5425    2.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.8263    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.3887    1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.2037   -1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    2.7509   -2.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    3.3762   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    3.0725    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    7.1724    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    6.3429    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    7.9438    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    5.2612    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    5.6489   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.1109    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.6971    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.8009    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    0.0416    3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -2.5653    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961   -3.3624    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593   -4.3268   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0916   -3.6067   -3.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.9142   -3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -1.9223   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0858   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    0.4743   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.1823   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.4953   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -2.5859    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -4.0148   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -5.0076    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -4.4734    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -4.2447    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.8738    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -1.5230    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.8954   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    3.0299   -3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    4.2023   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    2.9158    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  6  1  0
 28 10  1  0
 38 31  1  0
 27 14  1  0
 25 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 33 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acid	HMDB
Apiin	HMDB
6''-Acetylapiin	MeSH

Chemical Formula

C₂₈H₃₀O₁₅

Average Molecular Weight

606.5288

Monoisotopic Molecular Weight

606.15847029

IUPAC Name

(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate

Traditional Name

(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

InChI Identifier

InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3

InChI Key

IJUKPRHUCJJFTO-UHFFFAOYSA-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Tertiary alcohol
Heteroaromatic compound
Tetrahydrofuran
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035464)
Cytoplasm (HMDB: HMDB0035464)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035464)

Source

Exogenous

Food

Food (HMDB: HMDB0035464)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035464)

Not Available

Nutrient (HMDB: HMDB0035464)

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
Water Solubility	0.82 g/L	ALOGPS
logP	0.54	ALOGPS
logP	-0.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.88 m³·mol⁻¹	ChemAxon
Polarizability	59.38 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]+	223.768	30932474
DeepCCS	[M-H]-	221.373	30932474
DeepCCS	[M-2H]-	254.612	30932474
DeepCCS	[M+Na]+	229.629	30932474
AllCCS	[M+H]+	231.8	32859911
AllCCS	[M+H-H2O]+	230.5	32859911
AllCCS	[M+NH4]+	232.9	32859911
AllCCS	[M+Na]+	233.2	32859911
AllCCS	[M-H]-	227.9	32859911
AllCCS	[M+Na-2H]-	230.2	32859911
AllCCS	[M+HCOO]-	232.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-Acetylapiin	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5812.8	Standard polar	33892256
6''-Acetylapiin	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4692.8	Standard non polar	33892256
6''-Acetylapiin	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5597.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-Acetylapiin,1TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5233.2	Semi standard non polar	33892256
6''-Acetylapiin,1TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5263.5	Semi standard non polar	33892256
6''-Acetylapiin,1TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5320.2	Semi standard non polar	33892256
6''-Acetylapiin,1TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	5253.9	Semi standard non polar	33892256
6''-Acetylapiin,1TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5290.0	Semi standard non polar	33892256
6''-Acetylapiin,1TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5266.6	Semi standard non polar	33892256
6''-Acetylapiin,1TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5271.3	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5119.6	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5158.5	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #11	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5161.7	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #12	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	5199.3	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #13	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5206.9	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #14	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5190.5	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #15	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5202.5	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #16	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5149.1	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #17	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5122.6	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #18	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5132.2	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #19	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5167.5	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5141.4	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #20	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5175.7	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #21	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5174.0	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	5079.0	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5114.1	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5117.5	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5125.8	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5173.3	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	5111.8	Semi standard non polar	33892256
6''-Acetylapiin,2TMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5165.6	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5024.2	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4963.5	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #11	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4965.5	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #12	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4972.8	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #13	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4990.2	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #14	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5001.4	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #15	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5007.4	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #16	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	5061.0	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #17	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5075.8	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #18	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5071.8	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #19	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5082.0	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4969.8	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #20	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5020.7	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #21	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5012.3	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #22	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5025.4	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #23	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5050.2	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #24	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5067.0	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #25	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5061.5	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #26	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5085.1	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #27	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5077.0	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #28	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5097.5	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #29	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5081.9	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5008.8	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #30	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5099.6	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #31	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5095.6	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #32	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5021.5	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #33	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5040.9	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #34	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5023.3	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #35	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5053.3	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5013.5	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5020.2	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	5018.2	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5030.8	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5023.8	Semi standard non polar	33892256
6''-Acetylapiin,3TMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5035.5	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4899.6	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4920.3	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #11	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4925.5	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #12	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4893.5	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #13	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4897.6	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #14	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4929.8	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #15	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4935.0	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #16	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4925.1	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #17	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4833.9	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #18	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4839.6	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #19	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4855.7	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4941.5	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #20	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4886.0	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #21	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4982.2	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #22	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4952.4	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #23	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4960.9	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #24	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4987.1	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #25	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4992.0	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #26	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4985.3	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #27	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4905.0	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #28	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4911.9	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #29	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4912.9	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4917.6	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #30	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4957.3	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #31	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4983.3	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #32	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4992.1	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #33	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4981.9	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #34	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5011.2	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #35	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4920.6	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4925.2	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4859.1	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4855.4	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4865.4	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4896.8	Semi standard non polar	33892256
6''-Acetylapiin,4TMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4903.4	Semi standard non polar	33892256
6''-Acetylapiin,1TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5435.7	Semi standard non polar	33892256
6''-Acetylapiin,1TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5472.9	Semi standard non polar	33892256
6''-Acetylapiin,1TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5515.8	Semi standard non polar	33892256
6''-Acetylapiin,1TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5462.3	Semi standard non polar	33892256
6''-Acetylapiin,1TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5507.9	Semi standard non polar	33892256
6''-Acetylapiin,1TBDMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5504.0	Semi standard non polar	33892256
6''-Acetylapiin,1TBDMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5506.8	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5542.7	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5595.2	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #11	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5589.2	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #12	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5572.7	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #13	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5589.5	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #14	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5605.5	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #15	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5602.7	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #16	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5549.7	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #17	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5553.9	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #18	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5556.4	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #19	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5588.6	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5540.7	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #20	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5589.5	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #21	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5595.1	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5500.7	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5527.9	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5549.9	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5547.3	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5581.7	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5545.5	Semi standard non polar	33892256
6''-Acetylapiin,2TBDMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5577.0	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''-Acetylapiin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ac-9200060000-9b99037da7bda60f55d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (1 TMS) - 70eV, Positive	splash10-008m-9200005000-dbdbe5335151f89cf0ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	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''-Acetylapiin 10V, Positive-QTOF	splash10-05fr-1290752000-616a275d0c962918b6e1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 20V, Positive-QTOF	splash10-00di-0090300000-e5087cea69b12969b9d8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 40V, Positive-QTOF	splash10-00di-2190100000-2e1960c97d52faa87010	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 10V, Negative-QTOF	splash10-0a4i-9441443000-025121d1f134a85ed8f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 20V, Negative-QTOF	splash10-066r-9560310000-0976fe219a087650307e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 40V, Negative-QTOF	splash10-066r-9880000000-ac66814ff3ab48a85639	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 10V, Positive-QTOF	splash10-0a4i-0000009000-6feabb8d2de518055df9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 20V, Positive-QTOF	splash10-0a4i-0000009000-6feabb8d2de518055df9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 40V, Positive-QTOF	splash10-052r-0600906000-e2f99425e1f64f2c7494	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 10V, Negative-QTOF	splash10-0a4i-0000009000-b25ead197527862d9b94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 20V, Negative-QTOF	splash10-0a4i-0000009000-52edb1fe2a791855f562	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylapiin 40V, Negative-QTOF	splash10-0a4r-0900512000-f7b1b3f0bf7fbc4d8d18	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB014149

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

85174581

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

6''-Acetylapiin → {[5-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}sulfonic acid	details
6''-Acetylapiin → [2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

6''-Acetylapiin → 6-{4-[7-({6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
6''-Acetylapiin → 6-{[7-({6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

6''-Acetylapiin → Apiin	details

Showing metabocard for 6''-Acetylapiin (HMDB0035464)

MOL for HMDB0035464 (6''-Acetylapiin)

3D MOL for HMDB0035464 (6''-Acetylapiin)

3D SDF for HMDB0035464 (6''-Acetylapiin)

3D-SDF for HMDB0035464 (6''-Acetylapiin)

PDB for HMDB0035464 (6''-Acetylapiin)

3D PDB for HMDB0035464 (6''-Acetylapiin)

SMILES for HMDB0035464 (6''-Acetylapiin)

INCHI for HMDB0035464 (6''-Acetylapiin)

Structure for HMDB0035464 (6''-Acetylapiin)

3D Structure for HMDB0035464 (6''-Acetylapiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions