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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:59:47 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033283

Secondary Accession Numbers

HMDB33283

Metabolite Identification

Common Name

8-Acetoxypinoresinol 4-glucoside

Description

8-Acetoxypinoresinol 4-glucoside belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. 8-Acetoxypinoresinol 4-glucoside has been detected, but not quantified in, pomes. This could make 8-acetoxypinoresinol 4-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 8-Acetoxypinoresinol 4-glucoside.

Structure

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


  Mrv0541 05061307022D          

 41 45  0  0  0  0            999 V2000
    2.7686    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    4.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    5.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 28 16  1  0  0  0  0
 28 26  1  0  0  0  0
 29 10  1  0  0  0  0
 30 13  2  0  0  0  0
 31 17  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35  2  1  0  0  0  0
 35 19  1  0  0  0  0
 36  3  1  0  0  0  0
 36 20  1  0  0  0  0
 37 11  1  0  0  0  0
 37 26  1  0  0  0  0
 38 12  1  0  0  0  0
 38 25  1  0  0  0  0
 39 18  1  0  0  0  0
 39 27  1  0  0  0  0
 40 21  1  0  0  0  0
 40 27  1  0  0  0  0
 41 13  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0033283
     RDKit          3D
8-Acetoxypinoresinol 4-glucoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    9.4750   -1.1849    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834   -0.3534    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    0.2649    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -0.2619   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    0.3861   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -0.2827   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.6403   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -1.5663    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.7563   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -0.0410    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.6835    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.0951    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.9386    2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -1.6882   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -1.2485   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.2026   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -1.9099   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.6021   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -0.2101   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   -0.9787   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -0.9077    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659    0.2341    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    1.4731    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165    2.5710    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835    0.5068   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468   -0.4931   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9296    0.6038   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794    0.7770   -2.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.6725   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -0.6105   -2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    0.3772   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.7040   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.7279   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0498   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -1.7505   -2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -0.4626   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.0969   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5936    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    2.1489    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    1.5062    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    2.0633    1.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672   -2.0659    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757   -0.7391    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -1.6235   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -1.2186   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.2237   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -2.6144    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.0876    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.5430    4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.9939    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.4538    3.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -2.6910   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -3.2611   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1538    1.7031    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5079    2.3332    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878    1.4554    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646   -1.3961    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.4504   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -0.0584   -2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892   -1.5101   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706   -0.4331   -3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    2.7274    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    3.7312   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    2.6962   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.8283   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.1564   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -0.4970   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    1.1694   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    2.1142   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    3.1108    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    1.5801    2.1491 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
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 35 36  1  0
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  5 38  2  0
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 29 20  1  0
  1 42  1  0
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  6 46  1  0
  8 47  1  0
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 33 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 41 75  1  0
M  END


  Mrv0541 05061307022D          

 41 45  0  0  0  0            999 V2000
    2.7686    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    4.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    5.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 28 16  1  0  0  0  0
 28 26  1  0  0  0  0
 29 10  1  0  0  0  0
 30 13  2  0  0  0  0
 31 17  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35  2  1  0  0  0  0
 35 19  1  0  0  0  0
 36  3  1  0  0  0  0
 36 20  1  0  0  0  0
 37 11  1  0  0  0  0
 37 26  1  0  0  0  0
 38 12  1  0  0  0  0
 38 25  1  0  0  0  0
 39 18  1  0  0  0  0
 39 27  1  0  0  0  0
 40 21  1  0  0  0  0
 40 27  1  0  0  0  0
 41 13  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033283

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O13/c1-13(30)41-28-12-38-25(14-4-6-17(31)19(8-14)35-2)16(28)11-37-26(28)15-5-7-18(20(9-15)36-3)39-27-24(34)23(33)22(32)21(10-29)40-27/h4-9,16,21-27,29,31-34H,10-12H2,1-3H3

> <INCHI_KEY>
ARPKCZZZMDEOIF-UHFFFAOYSA-N

> <FORMULA>
C28H34O13

> <MOLECULAR_WEIGHT>
578.5618

> <EXACT_MASS>
578.199941174

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.190350168118165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.09919182666666754

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202014801567062

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.90844069283604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996

> <JCHEM_REFRACTIVITY>
137.27719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033283
     RDKit          3D
8-Acetoxypinoresinol 4-glucoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    9.4750   -1.1849    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834   -0.3534    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    0.2649    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -0.2619   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    0.3861   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -0.2827   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.6403   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -1.5663    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.7563   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -0.0410    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.6835    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.0951    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.9386    2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -1.6882   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -1.2485   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.2026   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -1.9099   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.6021   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -0.2101   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   -0.9787   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -0.9077    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659    0.2341    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    1.4731    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165    2.5710    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835    0.5068   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468   -0.4931   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9296    0.6038   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794    0.7770   -2.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.6725   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -0.6105   -2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    0.3772   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.7040   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.7279   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0498   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -1.7505   -2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -0.4626   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.0969   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5936    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    2.1489    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    1.5062    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    2.0633    1.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672   -2.0659    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757   -0.7391    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -1.6235   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -1.2186   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.2237   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -2.6144    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.0876    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.5430    4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.9939    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.4538    3.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -2.6910   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -3.2611   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -2.7229   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -2.0447   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2640    0.0820    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    1.7031    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    1.4108    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    2.3332    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878    1.4554    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646   -1.3961    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.4504   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -0.0584   -2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892   -1.5101   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706   -0.4331   -3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    2.7274    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    3.7312   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    2.6962   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.8283   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.1564   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -0.4970   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    1.1694   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    2.1142   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    3.1108    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    1.5801    2.1491 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
  5 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40  3  1  0
 37  6  1  0
 37  9  1  0
 34 15  1  0
 29 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 41 75  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       5.168   4.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.071   5.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.540   8.277   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.168   2.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.033   8.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.558  10.062   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.051  10.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.021   9.238   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.497   7.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.570   9.421   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.502   1.834   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.588  11.206   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.575  11.847   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.486   9.558   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.003   7.453   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.835   1.834   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4    6   14                                                       
CONECT    5    7   15                                                       
CONECT    6    4   17                                                       
CONECT    7    5   18                                                       
CONECT    8   14   19                                                       
CONECT    9   15   20                                                       
CONECT   10   21   29                                                       
CONECT   11   16   37                                                       
CONECT   12   28   38                                                       
CONECT   13    1   30   41                                                  
CONECT   14    4    8   25                                                  
CONECT   15    5    9   26                                                  
CONECT   16   11   25   28                                                  
CONECT   17    6   19   31                                                  
CONECT   18    7   20   39                                                  
CONECT   19    8   17   35                                                  
CONECT   20    9   18   36                                                  
CONECT   21   10   22   40                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   27   34                                                  
CONECT   25   14   16   38                                                  
CONECT   26   15   28   37                                                  
CONECT   27   24   39   40                                                  
CONECT   28   12   16   26   41                                             
CONECT   29   10                                                            
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35    2   19                                                       
CONECT   36    3   20                                                       
CONECT   37   11   26                                                       
CONECT   38   12   25                                                       
CONECT   39   18   27                                                       
CONECT   40   21   27                                                       
CONECT   41   13   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0033283
HETATM    1  C1  UNL     1       9.475  -1.185   0.853  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.483  -0.353   0.800  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.359   0.265   0.548  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.362  -0.262  -0.308  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.184   0.386  -0.570  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.236  -0.283  -1.487  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.218  -1.640  -1.111  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.613  -1.566   0.143  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.358  -0.756  -0.171  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.902  -0.041   0.951  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.531  -0.684   2.125  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.048   0.095   3.305  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.615  -1.939   2.162  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.360  -1.688  -0.762  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.033  -1.248  -0.667  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.028  -2.203  -0.691  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.383  -1.910  -0.606  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.788  -0.602  -0.489  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.100  -0.210  -0.397  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.259  -0.979  -0.393  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.951  -0.908   0.813  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.666   0.234   1.007  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.852   1.473   1.225  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.716   2.571   1.415  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.683   0.507  -0.082  1.00  0.00           C  
HETATM   26  O8  UNL     1      -8.647  -0.493  -0.170  1.00  0.00           O  
HETATM   27  C19 UNL     1      -6.930   0.604  -1.388  1.00  0.00           C  
HETATM   28  O9  UNL     1      -7.779   0.777  -2.461  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.171  -0.672  -1.567  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.418  -0.610  -2.725  1.00  0.00           O  
HETATM   31  C21 UNL     1      -1.772   0.377  -0.465  1.00  0.00           C  
HETATM   32  O11 UNL     1      -2.183   1.704  -0.347  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.202   2.728  -0.322  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.442   0.050  -0.552  1.00  0.00           C  
HETATM   35  O12 UNL     1       1.725  -1.751  -2.104  1.00  0.00           O  
HETATM   36  C24 UNL     1       2.015  -0.463  -2.475  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.811   0.097  -1.296  1.00  0.00           C  
HETATM   38  C26 UNL     1       4.989   1.594   0.034  1.00  0.00           C  
HETATM   39  C27 UNL     1       5.914   2.149   0.867  1.00  0.00           C  
HETATM   40  C28 UNL     1       7.076   1.506   1.124  1.00  0.00           C  
HETATM   41  O13 UNL     1       8.006   2.063   1.962  1.00  0.00           O  
HETATM   42  H1  UNL     1       9.267  -2.066   1.554  1.00  0.00           H  
HETATM   43  H2  UNL     1      10.476  -0.739   1.179  1.00  0.00           H  
HETATM   44  H3  UNL     1       9.732  -1.624  -0.156  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.606  -1.219  -0.738  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.572  -0.224  -2.536  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.324  -2.614   0.444  1.00  0.00           H  
HETATM   48  H7  UNL     1       4.271  -1.088   0.875  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.528  -0.543   4.031  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.477   0.994   3.016  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.984   0.454   3.818  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.503  -2.691  -0.260  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.775  -3.261  -0.782  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.127  -2.723  -0.631  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.983  -2.045  -0.501  1.00  0.00           H  
HETATM   56  H15 UNL     1      -7.264   0.082   1.945  1.00  0.00           H  
HETATM   57  H16 UNL     1      -5.154   1.703   0.393  1.00  0.00           H  
HETATM   58  H17 UNL     1      -5.235   1.411   2.144  1.00  0.00           H  
HETATM   59  H18 UNL     1      -7.508   2.333   1.936  1.00  0.00           H  
HETATM   60  H19 UNL     1      -8.188   1.455   0.136  1.00  0.00           H  
HETATM   61  H20 UNL     1      -8.265  -1.396   0.013  1.00  0.00           H  
HETATM   62  H21 UNL     1      -6.218   1.450  -1.374  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.999  -0.058  -2.944  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.889  -1.510  -1.675  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.971  -0.433  -3.528  1.00  0.00           H  
HETATM   66  H25 UNL     1      -0.603   2.727   0.605  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.713   3.731  -0.393  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.519   2.696  -1.182  1.00  0.00           H  
HETATM   69  H28 UNL     1       0.299   0.828  -0.529  1.00  0.00           H  
HETATM   70  H29 UNL     1       1.131   0.156  -2.694  1.00  0.00           H  
HETATM   71  H30 UNL     1       2.701  -0.497  -3.349  1.00  0.00           H  
HETATM   72  H31 UNL     1       2.608   1.169  -1.185  1.00  0.00           H  
HETATM   73  H32 UNL     1       4.079   2.114  -0.156  1.00  0.00           H  
HETATM   74  H33 UNL     1       5.706   3.111   1.318  1.00  0.00           H  
HETATM   75  H34 UNL     1       8.869   1.580   2.149  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6   38   38
CONECT    6    7   37   46
CONECT    7    8
CONECT    8    9   47   48
CONECT    9   10   14   37
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   49   50   51
CONECT   14   15   35   52
CONECT   15   16   16   34
CONECT   16   17   53
CONECT   17   18   18   54
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   55
CONECT   21   22
CONECT   22   23   25   56
CONECT   23   24   57   58
CONECT   24   59
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   28   29   62
CONECT   28   63
CONECT   29   30   64
CONECT   30   65
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   66   67   68
CONECT   34   69
CONECT   35   36
CONECT   36   37   70   71
CONECT   37   72
CONECT   38   39   73
CONECT   39   40   40   74
CONECT   40   41
CONECT   41   75
END

HMDB0033283
     RDKit          3D
8-Acetoxypinoresinol 4-glucoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    9.4750   -1.1849    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834   -0.3534    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    0.2649    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -0.2619   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    0.3861   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -0.2827   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.6403   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -1.5663    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.7563   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -0.0410    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.6835    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.0951    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.9386    2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -1.6882   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -1.2485   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.2026   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -1.9099   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.6021   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -0.2101   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   -0.9787   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -0.9077    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659    0.2341    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    1.4731    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165    2.5710    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835    0.5068   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468   -0.4931   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9296    0.6038   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794    0.7770   -2.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.6725   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -0.6105   -2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    0.3772   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.7040   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.7279   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0498   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -1.7505   -2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -0.4626   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.0969   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5936    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    2.1489    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    1.5062    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    2.0633    1.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672   -2.0659    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757   -0.7391    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -1.6235   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -1.2186   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.2237   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -2.6144    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.0876    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.5430    4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.9939    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.4538    3.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -2.6910   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -3.2611   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -2.7229   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -2.0447   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2640    0.0820    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    1.7031    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    1.4108    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    2.3332    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878    1.4554    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646   -1.3961    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.4504   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -0.0584   -2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892   -1.5101   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706   -0.4331   -3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    2.7274    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    3.7312   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    2.6962   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.8283   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.1564   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -0.4970   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    1.1694   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    2.1142   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    3.1108    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    1.5801    2.1491 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
  5 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40  3  1  0
 37  6  1  0
 37  9  1  0
 34 15  1  0
 29 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 41 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₃

Average Molecular Weight

578.5618

Monoisotopic Molecular Weight

578.199941174

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C28H34O13/c1-13(30)41-28-12-38-25(14-4-6-17(31)19(8-14)35-2)16(28)11-37-26(28)15-5-7-18(20(9-15)36-3)39-27-24(34)23(33)22(32)21(10-29)40-27/h4-9,16,21-27,29,31-34H,10-12H2,1-3H3

InChI Key

ARPKCZZZMDEOIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Furofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033283)
Cytoplasm (HMDB: HMDB0033283)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033283)

Source

Exogenous

Food

Food (HMDB: HMDB0033283)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Endogenous

Plant

Plant (HMDB: HMDB0033283)

Not Available

Nutrient (HMDB: HMDB0033283)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183.5 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	1.22	ALOGPS
logP	-0.099	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.28 m³·mol⁻¹	ChemAxon
Polarizability	58.19 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
DarkChem	[M+H]+	231.644	31661259
DarkChem	[M-H]-	227.682	31661259
DeepCCS	[M+H]+	218.379	30932474
DeepCCS	[M-H]-	215.984	30932474
DeepCCS	[M-2H]-	248.868	30932474
DeepCCS	[M+Na]+	224.292	30932474
AllCCS	[M+H]+	231.5	32859911
AllCCS	[M+H-H2O]+	230.1	32859911
AllCCS	[M+NH4]+	232.8	32859911
AllCCS	[M+Na]+	233.2	32859911
AllCCS	[M-H]-	226.9	32859911
AllCCS	[M+Na-2H]-	229.2	32859911
AllCCS	[M+HCOO]-	232.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Acetoxypinoresinol 4-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4800.2	Standard polar	33892256
8-Acetoxypinoresinol 4-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4420.5	Standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4807.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Acetoxypinoresinol 4-glucoside,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O)C(O)C1O	4530.6	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TMS,isomer #2	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4515.9	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TMS,isomer #3	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4483.8	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TMS,isomer #4	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4478.2	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TMS,isomer #5	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4484.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4404.2	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #10	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4356.4	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4392.5	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4384.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4385.0	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #5	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4381.1	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #6	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4346.1	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #7	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4378.5	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #8	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4340.0	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TMS,isomer #9	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4355.9	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4331.2	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #10	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4260.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4307.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4326.1	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4301.6	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4321.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #6	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4316.2	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #7	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4282.9	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #8	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4316.4	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,3TMS,isomer #9	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4282.7	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,4TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4271.6	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,4TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4293.1	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,4TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4262.6	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,4TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4224.5	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,4TMS,isomer #5	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4243.5	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O)C(O)C1O	4785.6	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TBDMS,isomer #2	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4754.9	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TBDMS,isomer #3	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4761.6	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TBDMS,isomer #4	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4747.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,1TBDMS,isomer #5	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4758.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4885.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #10	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4856.6	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4893.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4880.1	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC(C)=O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4879.3	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #5	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4861.7	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #6	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4843.0	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #7	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4855.2	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #8	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4826.8	Semi standard non polar	33892256
8-Acetoxypinoresinol 4-glucoside,2TBDMS,isomer #9	COC1=CC(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4847.8	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 - 8-Acetoxypinoresinol 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-07vj-7753090000-5a307c35ae491b7a5c71	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-05g3-9344137000-fccf5b83027d059ea073	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS ("8-Acetoxypinoresinol 4-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxypinoresinol 4-glucoside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 10V, Positive-QTOF	splash10-014i-0105590000-170b0d40daad38ec86c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 20V, Positive-QTOF	splash10-014i-0229610000-195937675d7bb2f8e315	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 40V, Positive-QTOF	splash10-00kr-0913000000-44fedd9717e75b08ad31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 10V, Negative-QTOF	splash10-00or-3201490000-9916abc5b72d40c29e81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 20V, Negative-QTOF	splash10-0aor-8219580000-f969fa34e75cb641c48a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 40V, Negative-QTOF	splash10-0a4i-9105100000-9d34effd6bd69131bfc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 10V, Negative-QTOF	splash10-004i-0000090000-1152e646d422d31e57e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 20V, Negative-QTOF	splash10-0aor-2115190000-32f68c454f6e3868d686	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 40V, Negative-QTOF	splash10-0a4i-9213250000-6803942cf207ac77b6ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 10V, Positive-QTOF	splash10-004i-0000190000-fc47a277335e75073ee1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 20V, Positive-QTOF	splash10-0400-0400590000-b3da2d4100d29d8f3ae4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxypinoresinol 4-glucoside 40V, Positive-QTOF	splash10-014m-1209210000-6eb36237011f0c62ffa3	2021-09-22	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

FDB011306

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

14756309

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.. .

Showing metabocard for 8-Acetoxypinoresinol 4-glucoside (HMDB0033283)

MOL for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

3D MOL for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

3D SDF for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

3D-SDF for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

PDB for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

3D PDB for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

SMILES for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

INCHI for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

Structure for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

3D Structure for HMDB0033283 (8-Acetoxypinoresinol 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra