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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:12 UTC

Update Date

2022-03-07 02:53:02 UTC

HMDB ID

HMDB0031585

Secondary Accession Numbers

HMDB31585

Metabolite Identification

Common Name

Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside])

Description

Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review very few articles have been published on Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]).

Structure

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


  Mrv0541 02241221522D          

 68 74  0  0  0  0            999 V2000
   -3.8893    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0314   -3.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3169   -2.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3169   -1.7973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0314   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0314   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -3.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -3.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -3.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -3.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -4.2723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6038   -5.0973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8893   -5.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1748   -5.0973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1748   -4.2723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3182   -3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -5.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -6.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0327   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -7.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -8.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -9.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -9.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -9.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -8.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -5.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -5.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603  -10.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -9.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314  -10.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -0.4443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4901   -0.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1944   -1.1713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3975   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 30  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 27 26  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  0  0  0  0
 27 33  1  1  0  0  0
 28 29  1  0  0  0  0
 28 64  1  6  0  0  0
 29 30  1  1  0  0  0
 31 34  1  0  0  0  0
 40 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  1  0  0  0
 38 37  1  0  0  0  0
 37 42  1  6  0  0  0
 38 39  1  0  0  0  0
 38 43  1  1  0  0  0
 39 40  1  0  0  0  0
 39 54  1  6  0  0  0
 41 44  1  0  0  0  0
 45 46  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 48 56  1  0  0  0  0
 47 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 59 63  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  1  0  0  0
 62 65  1  6  0  0  0
 61 66  1  1  0  0  0
 61 67  1  6  0  0  0
 66 68  1  0  0  0  0
M  END

HMDB0031585
     RDKit          3D
Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside])
116122  0  0  0  0  0  0  0  0999 V2000
   11.5511    0.6189    2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1871   -0.0627    1.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674   -0.5386    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9780   -0.3645    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1724   -0.8314   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7323   -0.6650   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -0.0694    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.0514    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.6105    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.4623   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.3483   -0.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9454   -1.7624   -0.4550 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5750   -1.7956   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -2.3953   -1.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9379   -2.7240   -1.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -1.5497   -2.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5538   -1.9755   -3.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -3.3664   -3.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.2063   -2.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    0.3353   -1.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357    0.1749   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.4367   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.3098   -1.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8300    0.5462   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.8057   -0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1392   -0.0956    1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -1.1891    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861   -1.2015    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.1495    2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    0.8571    3.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.8338    3.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893    1.8055    4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430    2.7990    4.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575    0.7948    3.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.7957    3.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.1656    2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -2.2927    1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -3.2865    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -4.3911    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -5.4749   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -6.5751   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -5.4862   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -6.5834   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -6.6379   -3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -4.4176   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -4.3867   -1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -3.3247    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -2.2382    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -2.1953   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    2.1971    0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5442    2.5999   -0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    3.2399    0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5099    2.4868    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6131    3.2840    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    4.7112    0.8366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0205    5.0141    2.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0562    5.6803    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    6.9481    0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743    4.6281    0.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9148    5.5823    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    3.1400   -0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1375    3.0873    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    2.7052   -1.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2200    2.7881   -2.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7672   -1.4903   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446   -1.6850   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312   -1.1983   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2922   -1.3853   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2738    0.9349    3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0485    1.5521    2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7483    0.0061    3.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    0.1535    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -1.0589   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    0.3369    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.1695    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.3119    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.0186    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -3.3445   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -3.3656   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -1.8329   -3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -1.5838   -4.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.5887   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -3.6957   -4.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    1.4071   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    1.9031   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    2.0163   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.8529   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.4408   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6119   -2.2026   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66115  1  0
 68116  1  0
M  END


  Mrv0541 02241221522D          

 68 74  0  0  0  0            999 V2000
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    1.1944   -1.1713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9784    0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
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 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
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 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
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 25 31  1  1  0  0  0
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 31 34  1  0  0  0  0
 40 34  1  1  0  0  0
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 62 65  1  6  0  0  0
 61 66  1  1  0  0  0
 61 67  1  6  0  0  0
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031585

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1

> <INCHI_KEY>
VSMDAOFJZBLZOB-JFGFUAGISA-N

> <FORMULA>
C43H48O25

> <MOLECULAR_WEIGHT>
964.8262

> <EXACT_MASS>
964.248467086

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
93.09042896157344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.777187136666667

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.511280214592334

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.949918718087245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.693721592052258

> <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

> <JCHEM_REFRACTIVITY>
222.83400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031585
     RDKit          3D
Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside])
116122  0  0  0  0  0  0  0  0999 V2000
   11.5511    0.6189    2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1871   -0.0627    1.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674   -0.5386    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9780   -0.3645    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1724   -0.8314   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7323   -0.6650   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -0.0694    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.0514    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.6105    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   58  C   UNK     0      -1.925 -19.525   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.426  -3.156   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.718  -2.317   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.319  -0.829   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.782  -0.749   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.230  -2.186   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.742  -2.585   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.943   0.543   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.288   0.367   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.693   0.577   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.810   0.127   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   21                                                  
CONECT    9    8   10   30                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   11   15                                                       
CONECT   17    2                                                            
CONECT   18    3   19                                                       
CONECT   19   18                                                            
CONECT   20    4                                                            
CONECT   21    8                                                            
CONECT   22   15                                                            
CONECT   23   14                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   64                                                  
CONECT   29   24   28   30                                                  
CONECT   30    9   29                                                       
CONECT   31   25   34                                                       
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   31   40                                                       
CONECT   35   36   40                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   54                                                  
CONECT   40   34   35   39                                                  
CONECT   41   36   44                                                       
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44   41                                                            
CONECT   45   46   50   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   45   49                                                       
CONECT   51   45   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   39   53                                                       
CONECT   55   53                                                            
CONECT   56   48                                                            
CONECT   57   47   58                                                       
CONECT   58   57                                                            
CONECT   59   60   63                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66   67                                             
CONECT   62   61   63   65                                                  
CONECT   63   59   62   64                                                  
CONECT   64   28   63                                                       
CONECT   65   62                                                            
CONECT   66   61   68                                                       
CONECT   67   61                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

COMPND    HMDB0031585
HETATM    1  C1  UNL     1      11.551   0.619   2.964  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.187  -0.063   1.881  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.367  -0.539   0.872  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.978  -0.365   0.904  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.172  -0.831  -0.087  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.732  -0.665  -0.071  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.041  -0.069   0.877  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.577   0.051   0.805  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.906   0.610   1.698  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.883  -0.462  -0.279  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.480  -0.348  -0.344  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.945  -1.762  -0.455  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.575  -1.796  -0.558  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.646  -2.395  -1.624  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.938  -2.724  -1.224  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.668  -1.550  -2.854  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.554  -1.975  -3.821  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.614  -3.366  -3.923  1.00  0.00           O  
HETATM   19  O7  UNL     1       3.723  -0.206  -2.660  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.012   0.335  -1.638  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.636   0.175  -1.714  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.072   1.437  -1.644  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.455   1.310  -1.711  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.830   0.546  -0.656  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.093   0.806  -0.110  1.00  0.00           C  
HETATM   26  O10 UNL     1      -2.139  -0.096   1.016  1.00  0.00           O  
HETATM   27  C17 UNL     1      -3.011  -1.189   0.950  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.186  -1.201   1.610  1.00  0.00           C  
HETATM   29  C19 UNL     1      -4.707  -0.149   2.493  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.974   0.857   3.046  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.544   1.834   3.859  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.889   1.806   4.131  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.443   2.799   4.952  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.657   0.795   3.584  1.00  0.00           C  
HETATM   35  O12 UNL     1      -8.012   0.796   3.879  1.00  0.00           O  
HETATM   36  C24 UNL     1      -6.060  -0.166   2.776  1.00  0.00           C  
HETATM   37  O13 UNL     1      -4.947  -2.293   1.443  1.00  0.00           O  
HETATM   38  C25 UNL     1      -4.577  -3.287   0.693  1.00  0.00           C  
HETATM   39  C26 UNL     1      -5.429  -4.391   0.571  1.00  0.00           C  
HETATM   40  C27 UNL     1      -5.104  -5.475  -0.202  1.00  0.00           C  
HETATM   41  O14 UNL     1      -5.977  -6.575  -0.311  1.00  0.00           O  
HETATM   42  C28 UNL     1      -3.894  -5.486  -0.889  1.00  0.00           C  
HETATM   43  O15 UNL     1      -3.574  -6.583  -1.667  1.00  0.00           O  
HETATM   44  C29 UNL     1      -3.959  -6.638  -3.035  1.00  0.00           C  
HETATM   45  C30 UNL     1      -3.033  -4.418  -0.790  1.00  0.00           C  
HETATM   46  O16 UNL     1      -1.807  -4.387  -1.463  1.00  0.00           O  
HETATM   47  C31 UNL     1      -3.391  -3.325   0.007  1.00  0.00           C  
HETATM   48  C32 UNL     1      -2.564  -2.238   0.130  1.00  0.00           C  
HETATM   49  O17 UNL     1      -1.471  -2.195  -0.461  1.00  0.00           O  
HETATM   50  C33 UNL     1      -2.307   2.197   0.281  1.00  0.00           C  
HETATM   51  O18 UNL     1      -3.544   2.600  -0.315  1.00  0.00           O  
HETATM   52  C34 UNL     1      -4.359   3.240   0.578  1.00  0.00           C  
HETATM   53  O19 UNL     1      -5.510   2.487   0.724  1.00  0.00           O  
HETATM   54  C35 UNL     1      -6.613   3.284   0.705  1.00  0.00           C  
HETATM   55  C36 UNL     1      -6.141   4.711   0.837  1.00  0.00           C  
HETATM   56  O20 UNL     1      -6.020   5.014   2.190  1.00  0.00           O  
HETATM   57  C37 UNL     1      -7.056   5.680   0.126  1.00  0.00           C  
HETATM   58  O21 UNL     1      -6.492   6.948   0.286  1.00  0.00           O  
HETATM   59  C38 UNL     1      -4.774   4.628   0.198  1.00  0.00           C  
HETATM   60  O22 UNL     1      -3.915   5.582   0.763  1.00  0.00           O  
HETATM   61  C39 UNL     1      -1.231   3.140  -0.301  1.00  0.00           C  
HETATM   62  O23 UNL     1      -0.137   3.087   0.527  1.00  0.00           O  
HETATM   63  C40 UNL     1      -1.004   2.705  -1.712  1.00  0.00           C  
HETATM   64  O24 UNL     1      -2.220   2.788  -2.388  1.00  0.00           O  
HETATM   65  C41 UNL     1       9.767  -1.490  -1.141  1.00  0.00           C  
HETATM   66  C42 UNL     1      11.145  -1.685  -1.213  1.00  0.00           C  
HETATM   67  C43 UNL     1      11.931  -1.198  -0.189  1.00  0.00           C  
HETATM   68  O25 UNL     1      13.292  -1.385  -0.250  1.00  0.00           O  
HETATM   69  H1  UNL     1      12.274   0.935   3.721  1.00  0.00           H  
HETATM   70  H2  UNL     1      11.049   1.552   2.591  1.00  0.00           H  
HETATM   71  H3  UNL     1      10.748   0.006   3.424  1.00  0.00           H  
HETATM   72  H4  UNL     1       9.544   0.154   1.738  1.00  0.00           H  
HETATM   73  H5  UNL     1       7.159  -1.059  -0.902  1.00  0.00           H  
HETATM   74  H6  UNL     1       7.546   0.337   1.720  1.00  0.00           H  
HETATM   75  H7  UNL     1       3.051   0.169   0.539  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.279  -2.312   0.463  1.00  0.00           H  
HETATM   77  H9  UNL     1       1.155  -2.019   0.325  1.00  0.00           H  
HETATM   78  H10 UNL     1       3.122  -3.344  -1.858  1.00  0.00           H  
HETATM   79  H11 UNL     1       4.963  -3.366  -0.489  1.00  0.00           H  
HETATM   80  H12 UNL     1       4.618  -1.833  -3.406  1.00  0.00           H  
HETATM   81  H13 UNL     1       2.824  -1.584  -4.842  1.00  0.00           H  
HETATM   82  H14 UNL     1       1.576  -1.589  -3.542  1.00  0.00           H  
HETATM   83  H15 UNL     1       2.035  -3.696  -4.665  1.00  0.00           H  
HETATM   84  H16 UNL     1       3.292   1.407  -1.553  1.00  0.00           H  
HETATM   85  H17 UNL     1       1.411   1.903  -0.705  1.00  0.00           H  
HETATM   86  H18 UNL     1       1.445   2.016  -2.523  1.00  0.00           H  
HETATM   87  H19 UNL     1      -0.731   0.853  -2.684  1.00  0.00           H  
HETATM   88  H20 UNL     1      -2.825   0.441  -0.892  1.00  0.00           H  
HETATM   89  H21 UNL     1      -2.915   0.916   2.894  1.00  0.00           H  
HETATM   90  H22 UNL     1      -3.949   2.615   4.282  1.00  0.00           H  
HETATM   91  H23 UNL     1      -7.413   2.829   5.184  1.00  0.00           H  
HETATM   92  H24 UNL     1      -8.582   0.054   3.479  1.00  0.00           H  
HETATM   93  H25 UNL     1      -6.696  -0.932   2.373  1.00  0.00           H  
HETATM   94  H26 UNL     1      -6.375  -4.338   1.131  1.00  0.00           H  
HETATM   95  H27 UNL     1      -6.842  -6.520   0.206  1.00  0.00           H  
HETATM   96  H28 UNL     1      -3.120  -6.235  -3.628  1.00  0.00           H  
HETATM   97  H29 UNL     1      -4.230  -7.669  -3.346  1.00  0.00           H  
HETATM   98  H30 UNL     1      -4.882  -6.008  -3.207  1.00  0.00           H  
HETATM   99  H31 UNL     1      -1.555  -5.176  -2.036  1.00  0.00           H  
HETATM  100  H32 UNL     1      -2.368   2.474   1.331  1.00  0.00           H  
HETATM  101  H33 UNL     1      -3.839   3.328   1.560  1.00  0.00           H  
HETATM  102  H34 UNL     1      -7.103   3.174  -0.308  1.00  0.00           H  
HETATM  103  H35 UNL     1      -7.350   3.021   1.500  1.00  0.00           H  
HETATM  104  H36 UNL     1      -5.411   5.800   2.322  1.00  0.00           H  
HETATM  105  H37 UNL     1      -7.169   5.450  -0.940  1.00  0.00           H  
HETATM  106  H38 UNL     1      -8.022   5.672   0.644  1.00  0.00           H  
HETATM  107  H39 UNL     1      -6.783   7.522  -0.487  1.00  0.00           H  
HETATM  108  H40 UNL     1      -4.822   4.737  -0.903  1.00  0.00           H  
HETATM  109  H41 UNL     1      -3.584   6.188   0.048  1.00  0.00           H  
HETATM  110  H42 UNL     1      -1.600   4.181  -0.325  1.00  0.00           H  
HETATM  111  H43 UNL     1      -0.309   2.589   1.371  1.00  0.00           H  
HETATM  112  H44 UNL     1      -0.241   3.382  -2.148  1.00  0.00           H  
HETATM  113  H45 UNL     1      -2.222   2.048  -3.055  1.00  0.00           H  
HETATM  114  H46 UNL     1       9.204  -1.901  -1.983  1.00  0.00           H  
HETATM  115  H47 UNL     1      11.612  -2.203  -2.040  1.00  0.00           H  
HETATM  116  H48 UNL     1      13.689  -1.871  -1.035  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   67
CONECT    4    5   72
CONECT    5    6   65   65
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   75
CONECT   12   13   14   76
CONECT   13   77
CONECT   14   15   16   78
CONECT   15   79
CONECT   16   17   19   80
CONECT   17   18   81   82
CONECT   18   83
CONECT   19   20
CONECT   20   21   84
CONECT   21   22
CONECT   22   23   85   86
CONECT   23   24   63   87
CONECT   24   25
CONECT   25   26   50   88
CONECT   26   27
CONECT   27   28   28   48
CONECT   28   29   37
CONECT   29   30   30   36
CONECT   30   31   89
CONECT   31   32   32   90
CONECT   32   33   34
CONECT   33   91
CONECT   34   35   36   36
CONECT   35   92
CONECT   36   93
CONECT   37   38
CONECT   38   39   39   47
CONECT   39   40   94
CONECT   40   41   42   42
CONECT   41   95
CONECT   42   43   45
CONECT   43   44
CONECT   44   96   97   98
CONECT   45   46   47   47
CONECT   46   99
CONECT   47   48
CONECT   48   49   49
CONECT   50   51   61  100
CONECT   51   52
CONECT   52   53   59  101
CONECT   53   54
CONECT   54   55  102  103
CONECT   55   56   57   59
CONECT   56  104
CONECT   57   58  105  106
CONECT   58  107
CONECT   59   60  108
CONECT   60  109
CONECT   61   62   63  110
CONECT   62  111
CONECT   63   64  112
CONECT   64  113
CONECT   65   66  114
CONECT   66   67   67  115
CONECT   67   68
CONECT   68  116
END

HMDB0031585
     RDKit          3D
Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside])
116122  0  0  0  0  0  0  0  0999 V2000
   11.5511    0.6189    2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1871   -0.0627    1.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674   -0.5386    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9780   -0.3645    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1724   -0.8314   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7323   -0.6650   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -0.0694    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.0514    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.6105    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.4623   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.3483   -0.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9454   -1.7624   -0.4550 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5750   -1.7956   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -2.3953   -1.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9379   -2.7240   -1.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -1.5497   -2.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5538   -1.9755   -3.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -3.3664   -3.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.2063   -2.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    0.3353   -1.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357    0.1749   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.4367   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.3098   -1.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8300    0.5462   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.8057   -0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1392   -0.0956    1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -1.1891    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861   -1.2015    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.1495    2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    0.8571    3.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.8338    3.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893    1.8055    4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430    2.7990    4.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575    0.7948    3.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.7957    3.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.1656    2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -2.2927    1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -3.2865    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -4.3911    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -5.4749   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -6.5751   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -5.4862   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -6.5834   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -6.6379   -3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -4.4176   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -4.3867   -1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -3.3247    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -2.2382    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -2.1953   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    2.1971    0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5442    2.5999   -0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    3.2399    0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5099    2.4868    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6131    3.2840    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    4.7112    0.8366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0205    5.0141    2.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0562    5.6803    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    6.9481    0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743    4.6281    0.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9148    5.5823    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    3.1400   -0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1375    3.0873    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    2.7052   -1.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7672   -1.4903   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446   -1.6850   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312   -1.1983   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2922   -1.3853   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4131    2.8285    5.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816    0.0544    3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.9324    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749   -4.3377    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425   -6.5198    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2297   -7.6687   -3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -6.0082   -3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -5.1764   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    2.4739    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    3.3281    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3505    3.0206    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    5.8000    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5845    6.1878    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    4.1815   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    2.5894    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    3.3818   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    2.0481   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2043   -1.9005   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   -2.2026   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889   -1.8714   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[[O-D-apio-beta-D-Furanosyl-(1->2)-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one	HMDB
Patuletin 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside]	HMDB
Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside	HMDB
Patuletin 3-O-beta-D-(2''-feruloylglucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside	HMDB
Quercetagetin 6-methyl ether 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside]	HMDB
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₃H₄₈O₂₅

Average Molecular Weight

964.8262

Monoisotopic Molecular Weight

964.248467086

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

195206-61-2

SMILES

COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1

InChI Identifier

InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1

InChI Key

VSMDAOFJZBLZOB-JFGFUAGISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Branched fatty acids (LMFA01020074 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031585)
Cytoplasm (HMDB: HMDB0031585)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031585)

Source

Endogenous

Endogenous (HMDB: HMDB0031585)

Plant

Plant (HMDB: HMDB0031585)

Exogenous

Food

Food (HMDB: HMDB0031585)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.49 g/L	ALOGPS
logP	1	ALOGPS
logP	-0.78	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	389.43 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	222.83 m³·mol⁻¹	ChemAxon
Polarizability	93.09 Å³	ChemAxon
Number of Rings	7	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]+	286.961	30932474
DeepCCS	[M-H]-	285.238	30932474
DeepCCS	[M-2H]-	319.269	30932474
DeepCCS	[M+Na]+	293.241	30932474
AllCCS	[M+H]+	281.0	32859911
AllCCS	[M+H-H2O]+	281.4	32859911
AllCCS	[M+NH4]+	280.5	32859911
AllCCS	[M+Na]+	280.4	32859911
AllCCS	[M-H]-	277.0	32859911
AllCCS	[M+Na-2H]-	282.2	32859911
AllCCS	[M+HCOO]-	288.0	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 10V, Positive-QTOF	splash10-00lr-0409002154-cf8950054f1ef3e24d17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 20V, Positive-QTOF	splash10-001i-0209202010-a4886d91b2b16044abc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 40V, Positive-QTOF	splash10-053r-1509111010-283feae74d964facae57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 10V, Negative-QTOF	splash10-01qc-0907001337-9132d3467f4df4d8aa70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 20V, Negative-QTOF	splash10-00lv-0905001011-0fa584c803a3ff8df689	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 40V, Negative-QTOF	splash10-0036-0902000000-2944aae3a42f0f89fad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 10V, Negative-QTOF	splash10-03di-0000000009-385fad7f591e01d17d28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 20V, Negative-QTOF	splash10-03e9-0005000009-861039eb2d67f80be2ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 40V, Negative-QTOF	splash10-001i-0009000000-e5844f3a947a5bb7a238	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 10V, Positive-QTOF	splash10-001i-0009000002-0815b6c0125702ac1833	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 20V, Positive-QTOF	splash10-0160-0009000009-d266177b440180ef7a86	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) 40V, Positive-QTOF	splash10-001i-0009000000-2211a8b66d5705a6bfd7	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101714006

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 Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) (HMDB0031585)

MOL for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

3D MOL for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

3D SDF for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

3D-SDF for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

PDB for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

3D PDB for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

SMILES for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

INCHI for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

Structure for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

3D Structure for HMDB0031585 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra