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Showing metabocard for Pinotin A (HMDB0029240)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:06 UTC
Update Date2022-03-07 02:52:05 UTC
HMDB IDHMDB0029240
Secondary Accession Numbers
  • HMDB29240
Metabolite Identification
Common NamePinotin A
DescriptionPinotin A belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Pinotin A is found, on average, in the highest concentration within grape wine. Pinotin A has also been detected, but not quantified in, common grapes (Vitis vinifera). This could make pinotin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pinotin A.
Structure
Data?1582753391
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029240 (Pinotin A)

Pinotin A
  Mrv1652309241723082D          

 50 55  0  0  1  0            999 V2000
   -1.7989   -1.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.9604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2468   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.9166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3249   -3.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -3.5297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0341   -4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -3.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0960   -3.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -3.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -2.5735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7370   -2.7450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 22 32  1  0  0  0  0
 19 33  2  0  0  0  0
 10 33  1  0  0  0  0
 14 33  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  1  0  0  0
M  CHG  1  20   1
M  END
Download

3D MOL for HMDB0029240 (Pinotin A)

HMDB0029240
     RDKit          3D
Pinotin A
 74 79  0  0  0  0  0  0  0  0999 V2000
   -4.4899    2.0508   -2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    1.5042   -1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    0.5480   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.0029   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -0.9516    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.5049    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.7106    1.0748 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.3714   -3.3643    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -4.5870    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -5.2743    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -6.5109    2.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -4.6861    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -3.4484    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -2.7838    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.5421   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.8901   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.3329   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    1.5851    0.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3677    2.4765   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    3.6869   -0.9815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4835    3.7393   -2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.4116   -3.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    4.3622   -0.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3711    5.5724    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    3.4647    1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6699    3.8888    1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    2.0843    0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3024    1.3270    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -0.9919   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -1.6327   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.1488   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.0522   -1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944    0.5186   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -0.2123   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391    0.2105   -2.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.4406   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009   -2.2214   -1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -1.8883   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -2.8912    0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.3551    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.8619    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613   -1.2790    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -2.2656    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380    0.0981    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024    0.6464    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    1.8374   -3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.8019   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    3.1800   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.3107   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -4.9934    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -7.3567    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -5.2309    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.3245    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    4.3685   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    3.1173   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    4.7854   -2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    3.7369   -4.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    4.5874   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    5.7531    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    3.3248    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    4.2261    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    2.1486   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.3221    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.0486   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    0.6820   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    1.4907   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7882   -0.3062   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -3.1172   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -2.8451   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -2.1002    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -3.1834    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.8624    3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -2.4883    4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4888    0.4207    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 30 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 44  3  1  0
 16  6  1  0
 27 18  1  0
 38 31  1  0
 14  8  1  0
 39 13  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 18 53  1  1
 20 54  1  6
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 26 61  1  0
 27 62  1  6
 28 63  1  0
 29 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 37 68  1  0
 38 69  1  0
 40 70  1  0
 43 71  1  0
 43 72  1  0
 43 73  1  0
 45 74  1  0
M  CHG  1   7   1
M  END
Download

3D SDF for HMDB0029240 (Pinotin A)

Pinotin A
  Mrv1652309241723082D          

 50 55  0  0  1  0            999 V2000
   -1.7989   -1.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.9604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2468   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.9166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3249   -3.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -3.5297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0341   -4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -3.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0960   -3.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -3.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -2.5735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7370   -2.7450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 22 32  1  0  0  0  0
 19 33  2  0  0  0  0
 10 33  1  0  0  0  0
 14 33  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  1  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
HMDB0029240

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1

> <INCHI_KEY>
RFTHDRVOYDHSOC-BGXVWEPQSA-O

> <FORMULA>
C31H29O14

> <MOLECULAR_WEIGHT>
625.5536

> <EXACT_MASS>
625.155730636

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.974452307901274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
0.9882999999999973

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.745879557114391

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721574416316801

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

> <JCHEM_POLAR_SURFACE_AREA>
221.12999999999997

> <JCHEM_REFRACTIVITY>
164.73289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029240 (Pinotin A)

HMDB0029240
     RDKit          3D
Pinotin A
 74 79  0  0  0  0  0  0  0  0999 V2000
   -4.4899    2.0508   -2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    1.5042   -1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    0.5480   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.0029   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -0.9516    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.5049    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.7106    1.0748 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.3714   -3.3643    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -4.5870    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -5.2743    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -6.5109    2.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -4.6861    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -3.4484    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -2.7838    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.5421   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.8901   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.3329   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    1.5851    0.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3677    2.4765   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    3.6869   -0.9815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4835    3.7393   -2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.4116   -3.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    4.3622   -0.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3711    5.5724    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    3.4647    1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6699    3.8888    1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    2.0843    0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3024    1.3270    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -0.9919   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -1.6327   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.1488   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.0522   -1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944    0.5186   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -0.2123   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391    0.2105   -2.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.4406   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009   -2.2214   -1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -1.8883   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -2.8912    0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.3551    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.8619    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613   -1.2790    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -2.2656    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380    0.0981    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024    0.6464    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    1.8374   -3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.8019   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    3.1800   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.3107   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -4.9934    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -7.3567    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -5.2309    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.3245    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    4.3685   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    3.1173   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    4.7854   -2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    3.7369   -4.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    4.5874   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    5.7531    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    3.3248    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    4.2261    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    2.1486   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.3221    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.0486   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    0.6820   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    1.4907   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7882   -0.3062   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -3.1172   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -2.8451   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -2.1002    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -3.1834    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.8624    3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -2.4883    4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4888    0.4207    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 30 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 44  3  1  0
 16  6  1  0
 27 18  1  0
 38 31  1  0
 14  8  1  0
 39 13  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 18 53  1  1
 20 54  1  6
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 26 61  1  0
 27 62  1  6
 28 63  1  0
 29 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 37 68  1  0
 38 69  1  0
 40 70  1  0
 43 71  1  0
 43 72  1  0
 43 73  1  0
 45 74  1  0
M  CHG  1   7   1
M  END
Download

PDB for HMDB0029240 (Pinotin A)

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pinotin A                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  H   UNK     0      -3.358  -3.339   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -1.852  -3.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.327  -2.195   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.834  -1.875   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.345  -3.980   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.130  -5.444   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       0.606  -6.909   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0       1.637  -5.764   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+1
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.900  -6.589   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -1.930  -7.733   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      -0.424  -8.053   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.406  -6.268   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -3.913  -5.948   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0      -3.437  -7.413   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.882  -4.804   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      -1.376  -5.124   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0      -4.389  -4.484   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   48                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   42                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20    9   22                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   22                                                       
CONECT   33   19   10   14                                                  
CONECT   34   12   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
CONECT   42    6   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45    2   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END
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3D PDB for HMDB0029240 (Pinotin A)

COMPND    HMDB0029240
HETATM    1  C1  UNL     1      -4.490   2.051  -2.186  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.184   1.504  -1.116  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.700   0.548  -0.263  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.412  -0.003  -0.370  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.952  -0.952   0.489  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.622  -1.505   0.483  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.486  -2.711   1.075  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -0.371  -3.364   1.165  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.310  -4.587   1.782  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.872  -5.274   1.870  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.919  -6.511   2.498  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.984  -4.686   1.313  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.960  -3.448   0.680  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.751  -2.784   0.613  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.699  -1.542  -0.014  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.547  -0.890  -0.068  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.614   0.333  -0.666  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.586   1.585   0.029  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.368   2.476  -0.598  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.938   3.687  -0.982  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.483   3.739  -2.424  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.492   3.412  -3.329  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.067   4.362  -0.089  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.371   5.572   0.434  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.522   3.465   1.036  1.00  0.00           C  
HETATM   26  O8  UNL     1       1.670   3.889   1.649  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.766   2.084   0.396  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.302   1.327   1.448  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.914  -0.992  -0.584  1.00  0.00           C  
HETATM   30  C21 UNL     1       3.060  -1.633  -0.518  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.313  -1.149  -1.062  1.00  0.00           C  
HETATM   32  C23 UNL     1       4.389   0.052  -1.692  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.594   0.519  -2.222  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.733  -0.212  -2.126  1.00  0.00           C  
HETATM   35  O10 UNL     1       7.939   0.211  -2.635  1.00  0.00           O  
HETATM   36  C26 UNL     1       6.663  -1.441  -1.485  1.00  0.00           C  
HETATM   37  O11 UNL     1       7.801  -2.221  -1.363  1.00  0.00           O  
HETATM   38  C27 UNL     1       5.471  -1.888  -0.967  1.00  0.00           C  
HETATM   39  O12 UNL     1       3.097  -2.891   0.127  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.847  -1.355   1.496  1.00  0.00           C  
HETATM   41  C29 UNL     1      -5.099  -0.862   1.650  1.00  0.00           C  
HETATM   42  O13 UNL     1      -5.961  -1.279   2.654  1.00  0.00           O  
HETATM   43  C30 UNL     1      -5.476  -2.266   3.547  1.00  0.00           C  
HETATM   44  C31 UNL     1      -5.538   0.098   0.768  1.00  0.00           C  
HETATM   45  O14 UNL     1      -6.802   0.646   0.864  1.00  0.00           O  
HETATM   46  H1  UNL     1      -4.996   1.837  -3.176  1.00  0.00           H  
HETATM   47  H2  UNL     1      -3.430   1.802  -2.280  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.579   3.180  -2.114  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.789   0.311  -1.185  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.221  -4.993   2.200  1.00  0.00           H  
HETATM   51  H6  UNL     1       0.763  -7.357   1.968  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.910  -5.231   1.382  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.063   1.324   1.043  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.847   4.368  -0.951  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.434   3.117  -2.607  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.170   4.785  -2.710  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.159   3.737  -4.222  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.962   4.587  -0.694  1.00  0.00           H  
HETATM   59  H14 UNL     1       0.176   5.753   1.244  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.296   3.325   1.768  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.530   4.226   2.554  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.502   2.149  -0.391  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.284   1.322   1.416  1.00  0.00           H  
HETATM   64  H19 UNL     1       1.860  -0.049  -1.085  1.00  0.00           H  
HETATM   65  H20 UNL     1       3.533   0.682  -1.808  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.593   1.491  -2.713  1.00  0.00           H  
HETATM   67  H22 UNL     1       8.788  -0.306  -2.585  1.00  0.00           H  
HETATM   68  H23 UNL     1       7.788  -3.117  -0.902  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.425  -2.845  -0.468  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.496  -2.100   2.177  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.189  -3.183   2.968  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.501  -1.862   3.950  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.158  -2.488   4.370  1.00  0.00           H  
HETATM   74  H29 UNL     1      -7.489   0.421   1.541  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   40   40
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   14   39
CONECT   14   15
CONECT   15   16   16   29
CONECT   16   17
CONECT   17   18
CONECT   18   19   27   53
CONECT   19   20
CONECT   20   21   23   54
CONECT   21   22   55   56
CONECT   22   57
CONECT   23   24   25   58
CONECT   24   59
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   28   62
CONECT   28   63
CONECT   29   30   30   64
CONECT   30   31   39
CONECT   31   32   32   38
CONECT   32   33   65
CONECT   33   34   34   66
CONECT   34   35   36
CONECT   35   67
CONECT   36   37   38   38
CONECT   37   68
CONECT   38   69
CONECT   40   41   70
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   71   72   73
CONECT   44   45
CONECT   45   74
END
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SMILES for HMDB0029240 (Pinotin A)

[H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
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INCHI for HMDB0029240 (Pinotin A)

InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Malvidin 3-glucoside-4-vinylcatecholHMDB
Malvidin 3-O-glucoside caffeic acidHMDB
Malvidin 3-O-glucoside caffeic adductHMDB
Pinotin aMeSH
Chemical FormulaC31H29O14
Average Molecular Weight625.5536
Monoisotopic Molecular Weight625.155730636
IUPAC Name7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
Traditional Name7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
CAS Registry Number663910-41-6
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1
InChI KeyRFTHDRVOYDHSOC-BGXVWEPQSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acid esters
Alternative Parents
Substituents
  • Coumaric acid ester
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • O-benzoquinone
  • Quinone
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Monosaccharide
  • Fatty acyl
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic ketone
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Oxacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.63ALOGPS
logP0.99ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area221.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity164.73 m³·mol⁻¹ChemAxon
Polarizability61.97 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-253.90130932474
DeepCCS[M+Na]+227.77130932474
AllCCS[M+H]+240.332859911
AllCCS[M+H-H2O]+239.032859911
AllCCS[M+NH4]+241.532859911
AllCCS[M+Na]+241.832859911
AllCCS[M-H]-239.732859911
AllCCS[M+Na-2H]-241.832859911
AllCCS[M+HCOO]-244.132859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pinotin A,1TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5609.6Semi standard non polar33892256
Pinotin A,1TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5683.6Semi standard non polar33892256
Pinotin A,1TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5601.6Semi standard non polar33892256
Pinotin A,1TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5653.8Semi standard non polar33892256
Pinotin A,1TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5613.8Semi standard non polar33892256
Pinotin A,1TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5656.7Semi standard non polar33892256
Pinotin A,1TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5633.0Semi standard non polar33892256
Pinotin A,1TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5623.6Semi standard non polar33892256
Pinotin A,2TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5390.9Semi standard non polar33892256
Pinotin A,2TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5404.2Semi standard non polar33892256
Pinotin A,2TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5403.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5378.0Semi standard non polar33892256
Pinotin A,2TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5430.9Semi standard non polar33892256
Pinotin A,2TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5402.9Semi standard non polar33892256
Pinotin A,2TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5406.4Semi standard non polar33892256
Pinotin A,2TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5419.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5388.9Semi standard non polar33892256
Pinotin A,2TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5363.5Semi standard non polar33892256
Pinotin A,2TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5354.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5411.6Semi standard non polar33892256
Pinotin A,2TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5350.0Semi standard non polar33892256
Pinotin A,2TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5375.1Semi standard non polar33892256
Pinotin A,2TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5387.7Semi standard non polar33892256
Pinotin A,2TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5330.7Semi standard non polar33892256
Pinotin A,2TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5319.3Semi standard non polar33892256
Pinotin A,2TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5345.3Semi standard non polar33892256
Pinotin A,2TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5396.7Semi standard non polar33892256
Pinotin A,2TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5420.1Semi standard non polar33892256
Pinotin A,2TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5389.0Semi standard non polar33892256
Pinotin A,2TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5387.7Semi standard non polar33892256
Pinotin A,2TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5417.5Semi standard non polar33892256
Pinotin A,2TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5376.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5343.4Semi standard non polar33892256
Pinotin A,2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5396.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5384.1Semi standard non polar33892256
Pinotin A,2TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5380.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5220.7Semi standard non polar33892256
Pinotin A,3TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5148.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5266.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5245.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5143.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5115.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5243.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5173.7Semi standard non polar33892256
Pinotin A,3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5150.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5261.6Semi standard non polar33892256
Pinotin A,3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5179.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5187.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5180.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5162.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5202.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5210.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5182.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5169.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5236.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5221.0Semi standard non polar33892256
Pinotin A,3TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5180.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5166.0Semi standard non polar33892256
Pinotin A,3TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5220.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5223.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5194.7Semi standard non polar33892256
Pinotin A,3TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5183.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5245.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5232.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5225.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #36COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5203.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #37COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5247.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #38COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5251.0Semi standard non polar33892256
Pinotin A,3TMS,isomer #39COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5156.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5180.0Semi standard non polar33892256
Pinotin A,3TMS,isomer #40COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5145.6Semi standard non polar33892256
Pinotin A,3TMS,isomer #41COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5267.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #42COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5147.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #43COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5138.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #44COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5167.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #45COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5159.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #46COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5205.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #47COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5137.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #48COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5151.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #49COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5166.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5161.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #50COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5160.7Semi standard non polar33892256
Pinotin A,3TMS,isomer #51COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5162.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #52COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5182.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #53COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5125.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #54COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5129.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #55COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5147.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #56COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5248.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5238.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5250.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5263.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5176.0Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5853.1Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5875.7Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5844.8Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5880.2Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5830.4Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5861.8Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5845.9Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5839.1Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5831.5Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5846.2Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5882.1Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5838.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5853.5Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5838.9Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5841.3Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5846.1Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5841.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5804.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5828.3Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5844.9Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5834.4Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5842.3Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5831.4Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5787.4Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5791.0Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5801.9Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5851.7Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5873.0Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5842.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5826.1Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5861.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5829.7Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5783.4Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5824.9Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5840.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5836.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9300053000-5e28699fe21ecbdfa33a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9720038000-c4217e375f0a28e80f9d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 10V, Positive-QTOFsplash10-004i-0100009000-c439f81d9d5ff7e824e02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 20V, Positive-QTOFsplash10-01q9-1300009000-831ac503eb2b8a47f1642016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 40V, Positive-QTOFsplash10-01ot-9820311000-4b9b31d8a10e27b172202016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 10V, Negative-QTOFsplash10-00di-2300009000-881a35e5d2de25cabeaa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 20V, Negative-QTOFsplash10-00fr-6700009000-7eaec23bc91abe0118162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 40V, Negative-QTOFsplash10-0596-9200100000-9aeffcae19eb24937d0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 10V, Positive-QTOFsplash10-02t9-0000913000-45e49d0f093462a3e9972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 20V, Positive-QTOFsplash10-03di-0000921000-fdaaeb41a1b0873599d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 40V, Positive-QTOFsplash10-052b-6200952000-18b11f9320c10fda42be2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID72
FooDB IDFDB000052
KNApSAcK IDC00011188
Chemspider ID10286568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPinotin A
METLIN IDNot Available
PubChem Compound21674154
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1808091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. de Villiers A, Vanhoenacker G, Majek P, Sandra P: Determination of anthocyanins in wine by direct injection liquid chromatography-diode array detection-mass spectrometry and classification of wines using discriminant analysis. J Chromatogr A. 2004 Oct 29;1054(1-2):195-204. [PubMed:15553144 ]