Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:31:00 UTC

Update Date

2021-09-26 23:11:41 UTC

HMDB ID

HMDB0256193

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pectolinarin

Description

5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pectolinarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pectolinarin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv0541 04121514272D          

 44 48  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 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
    2.8579    0.8250    0.0000 O   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
M  END

HMDB0256193
     RDKit          3D
Pectolinarin
 78 82  0  0  0  0  0  0  0  0999 V2000
   12.1960    0.5965   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142   -0.0299   -2.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    0.1426   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8080    0.9024   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272    1.0846    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    0.4953   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    0.6643    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.4175    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.5400    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.2245    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    0.9031    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.9788    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.6928    3.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.2951    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.4488    2.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    1.5698    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -0.4415    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.1045   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -1.3441    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.7881   -0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.7761   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.2022   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -0.1276   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422    0.7164   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007   -0.0455    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2248   -0.3707    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211   -1.0836   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0153    0.9155    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3838    0.6813    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6143    1.8066   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    3.0910   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    1.8657   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    3.0924   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -2.1593   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -2.2638    1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -3.2192   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -4.3843    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -2.8638    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -3.2918   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -0.4874   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.1540    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    0.0847   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -0.2667   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552   -0.4406   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0676    1.6993   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198    0.2437   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    0.2900   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372    1.3777   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    1.6974    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870    1.9180    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    2.2149    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    2.4790    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.2730    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    1.7295    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.0032    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -0.1386    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -0.7926   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    0.8301   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025    1.1360    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278   -1.0271    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5068   -0.4629   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5572   -1.5169   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -1.9024   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439    1.3637    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703   -0.1429    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075    1.4761   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1098    3.2524    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.9499   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    3.0991    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -2.3786   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -2.9970    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -3.4917   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -4.9841    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -3.3228    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.7156   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.0699   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.7221   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975   -1.0343   -3.1708 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  2  0
 41 42  1  0
  6 43  1  0
 43 44  2  0
 44  3  1  0
 42  7  1  0
 41 11  1  0
 38 19  1  0
 32 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  8 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 44 78  1  0
M  END

  Mrv0541 04121514272D          

 44 48  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 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
    2.8579    0.8250    0.0000 O   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256193

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3

> <INCHI_KEY>
DUXQKCCELUKXOE-UHFFFAOYSA-N

> <FORMULA>
C29H34O15

> <MOLECULAR_WEIGHT>
622.576

> <EXACT_MASS>
622.189770395

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.254265826427854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.297081848333333

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.91201812284966

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8886743440263105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
146.87340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256193
     RDKit          3D
Pectolinarin
 78 82  0  0  0  0  0  0  0  0999 V2000
   12.1960    0.5965   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142   -0.0299   -2.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    0.1426   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8080    0.9024   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272    1.0846    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    0.4953   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    0.6643    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.4175    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.5400    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.2245    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    0.9031    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.9788    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.6928    3.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.2951    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.4488    2.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    1.5698    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -0.4415    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.1045   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -1.3441    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.7881   -0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.7761   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.2022   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -0.1276   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422    0.7164   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007   -0.0455    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2248   -0.3707    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211   -1.0836   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0153    0.9155    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3838    0.6813    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6143    1.8066   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    3.0910   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    1.8657   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    3.0924   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -2.1593   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -2.2638    1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -3.2192   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -4.3843    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -2.8638    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -3.2918   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -0.4874   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.1540    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    0.0847   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -0.2667   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552   -0.4406   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0676    1.6993   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198    0.2437   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    0.2900   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372    1.3777   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    1.6974    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870    1.9180    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    2.2149    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    2.4790    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.2730    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    1.7295    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.0032    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -0.1386    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -0.7926   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    0.8301   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025    1.1360    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278   -1.0271    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5068   -0.4629   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5572   -1.5169   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -1.9024   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439    1.3637    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703   -0.1429    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075    1.4761   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1098    3.2524    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.9499   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    3.0991    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -2.3786   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -2.9970    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -3.4917   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -4.9841    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -3.3228    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.7156   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.0699   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.7221   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975   -1.0343   -3.1708 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  2  0
 41 42  1  0
  6 43  1  0
 43 44  2  0
 44  3  1  0
 42  7  1  0
 41 11  1  0
 38 19  1  0
 32 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  8 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 44 78  1  0
M  END

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   43                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   21   41                                                  
CONECT   41   40                                                            
CONECT   42   19   43                                                       
CONECT   43   42   13   44                                                  
CONECT   44   43    9                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0256193
HETATM    1  C1  UNL     1      12.196   0.596  -2.123  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.014  -0.030  -2.590  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.841   0.143  -1.869  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.808   0.902  -0.723  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.627   1.085   0.014  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.467   0.495  -0.406  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.199   0.664   0.344  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.119   1.418   1.482  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.890   1.540   2.148  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.838   2.224   3.174  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.773   0.903   1.653  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.531   0.979   2.253  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.318   1.693   3.385  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.424   0.295   1.684  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.222   0.449   2.377  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.623   1.570   2.144  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.563  -0.441   0.551  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.543  -1.105  -0.017  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.766  -1.344   0.234  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.550  -0.788  -0.790  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.900  -0.776  -0.433  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.656  -0.202  -1.601  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.022  -0.128  -1.416  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.342   0.716  -0.371  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.901  -0.045   0.626  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.225  -0.371   0.439  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.521  -1.084  -0.837  1.00  0.00           C  
HETATM   28  C20 UNL     1      -8.015   0.915   0.586  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.384   0.681   0.526  1.00  0.00           O  
HETATM   30  C21 UNL     1      -7.614   1.807  -0.542  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.131   3.091  -0.252  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.169   1.866  -0.838  1.00  0.00           C  
HETATM   33  O11 UNL     1      -5.675   3.092  -0.341  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.399  -2.159  -0.096  1.00  0.00           C  
HETATM   35  O12 UNL     1      -3.821  -2.264   1.229  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.365  -3.219  -0.328  1.00  0.00           C  
HETATM   37  O13 UNL     1      -2.761  -4.384   0.365  1.00  0.00           O  
HETATM   38  C25 UNL     1      -0.986  -2.864   0.097  1.00  0.00           C  
HETATM   39  O14 UNL     1      -0.085  -3.292  -0.875  1.00  0.00           O  
HETATM   40  C26 UNL     1       2.834  -0.487  -0.019  1.00  0.00           C  
HETATM   41  C27 UNL     1       3.929   0.154   0.490  1.00  0.00           C  
HETATM   42  O15 UNL     1       5.109   0.085  -0.078  1.00  0.00           O  
HETATM   43  C28 UNL     1       7.494  -0.267  -1.553  1.00  0.00           C  
HETATM   44  C29 UNL     1       8.655  -0.441  -2.271  1.00  0.00           C  
HETATM   45  H1  UNL     1      12.068   1.699  -2.102  1.00  0.00           H  
HETATM   46  H2  UNL     1      12.320   0.244  -1.058  1.00  0.00           H  
HETATM   47  H3  UNL     1      13.081   0.290  -2.721  1.00  0.00           H  
HETATM   48  H4  UNL     1      10.737   1.378  -0.380  1.00  0.00           H  
HETATM   49  H5  UNL     1       8.681   1.697   0.908  1.00  0.00           H  
HETATM   50  H6  UNL     1       6.987   1.918   1.875  1.00  0.00           H  
HETATM   51  H7  UNL     1       2.900   2.215   3.922  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.247   2.479   2.674  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.639   1.273   2.480  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.686   1.729   1.049  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.187  -1.003   1.210  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.986  -0.139   0.455  1.00  0.00           H  
HETATM   57  H13 UNL     1      -3.395  -0.793  -2.524  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.266   0.830  -1.855  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.403   1.136   0.029  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.528  -1.027   1.281  1.00  0.00           H  
HETATM   61  H17 UNL     1      -7.507  -0.463  -1.735  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.557  -1.517  -0.740  1.00  0.00           H  
HETATM   63  H19 UNL     1      -6.803  -1.902  -0.961  1.00  0.00           H  
HETATM   64  H20 UNL     1      -7.744   1.364   1.551  1.00  0.00           H  
HETATM   65  H21 UNL     1      -9.570  -0.143   1.075  1.00  0.00           H  
HETATM   66  H22 UNL     1      -8.208   1.476  -1.445  1.00  0.00           H  
HETATM   67  H23 UNL     1      -8.110   3.252   0.727  1.00  0.00           H  
HETATM   68  H24 UNL     1      -6.040   1.950  -1.953  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.595   3.099   0.628  1.00  0.00           H  
HETATM   70  H26 UNL     1      -4.263  -2.379  -0.753  1.00  0.00           H  
HETATM   71  H27 UNL     1      -4.481  -2.997   1.309  1.00  0.00           H  
HETATM   72  H28 UNL     1      -2.390  -3.492  -1.419  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.982  -4.984   0.452  1.00  0.00           H  
HETATM   74  H30 UNL     1      -0.708  -3.323   1.070  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.182  -2.716  -1.675  1.00  0.00           H  
HETATM   76  H32 UNL     1       2.954  -1.070  -0.922  1.00  0.00           H  
HETATM   77  H33 UNL     1       6.566  -0.722  -1.866  1.00  0.00           H  
HETATM   78  H34 UNL     1       8.697  -1.034  -3.171  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   48
CONECT    5    6    6   49
CONECT    6    7   43
CONECT    7    8    8   42
CONECT    8    9   50
CONECT    9   10   10   11
CONECT   11   12   12   41
CONECT   12   13   14
CONECT   13   51
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   52   53   54
CONECT   17   18   40
CONECT   18   19
CONECT   19   20   38   55
CONECT   20   21
CONECT   21   22   34   56
CONECT   22   23   57   58
CONECT   23   24
CONECT   24   25   32   59
CONECT   25   26
CONECT   26   27   28   60
CONECT   27   61   62   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
CONECT   34   35   36   70
CONECT   35   71
CONECT   36   37   38   72
CONECT   37   73
CONECT   38   39   74
CONECT   39   75
CONECT   40   41   41   76
CONECT   41   42
CONECT   43   44   44   77
CONECT   44   78
END

HMDB0256193
     RDKit          3D
Pectolinarin
 78 82  0  0  0  0  0  0  0  0999 V2000
   12.1960    0.5965   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142   -0.0299   -2.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    0.1426   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8080    0.9024   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272    1.0846    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    0.4953   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    0.6643    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.4175    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.5400    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.2245    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    0.9031    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.9788    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.6928    3.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.2951    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.4488    2.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    1.5698    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -0.4415    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.1045   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -1.3441    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.7881   -0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.7761   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.2022   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -0.1276   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422    0.7164   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007   -0.0455    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2248   -0.3707    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211   -1.0836   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0153    0.9155    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3838    0.6813    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6143    1.8066   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    3.0910   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    1.8657   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    3.0924   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -2.1593   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -2.2638    1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -3.2192   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -4.3843    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -2.8638    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -3.2918   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -0.4874   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.1540    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    0.0847   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -0.2667   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552   -0.4406   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0676    1.6993   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198    0.2437   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    0.2900   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372    1.3777   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    1.6974    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870    1.9180    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    2.2149    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    2.4790    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.2730    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    1.7295    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.0032    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -0.1386    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -0.7926   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    0.8301   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025    1.1360    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278   -1.0271    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5068   -0.4629   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5572   -1.5169   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -1.9024   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439    1.3637    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703   -0.1429    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075    1.4761   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1098    3.2524    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.9499   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    3.0991    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -2.3786   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -2.9970    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -3.4917   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -4.9841    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -3.3228    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.7156   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.0699   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.7221   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975   -1.0343   -3.1708 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  2  0
 41 42  1  0
  6 43  1  0
 43 44  2  0
 44  3  1  0
 42  7  1  0
 41 11  1  0
 38 19  1  0
 32 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  8 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 44 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	MeSH
Pectolinarin	MeSH

Chemical Formula

C₂₉H₃₄O₁₅

Average Molecular Weight

622.576

Monoisotopic Molecular Weight

622.189770395

IUPAC Name

5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3

InChI Key

DUXQKCCELUKXOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monosaccharide
Oxane
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	0.29	ALOGPS
logP	-0.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.87 m³·mol⁻¹	ChemAxon
Polarizability	61.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.276	30932474
DeepCCS	[M-H]-	222.89	30932474
DeepCCS	[M-2H]-	256.129	30932474
DeepCCS	[M+Na]+	231.188	30932474
AllCCS	[M+H]+	237.8	32859911
AllCCS	[M+H-H2O]+	236.7	32859911
AllCCS	[M+NH4]+	238.8	32859911
AllCCS	[M+Na]+	239.1	32859911
AllCCS	[M-H]-	231.8	32859911
AllCCS	[M+Na-2H]-	234.6	32859911
AllCCS	[M+HCOO]-	237.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pectolinarin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5658.9	Standard polar	33892256
Pectolinarin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5075.5	Standard non polar	33892256
Pectolinarin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5719.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectolinarin GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pectolinarin 40V, Negative-QTOF	splash10-01ot-0094100000-417db366c524de914658	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pectolinarin 20V, Negative-QTOF	splash10-03di-0019000000-4b3125b5faff19394859	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pectolinarin 10V, Negative-QTOF	splash10-03di-0009010000-723dfbd94b82f64442d1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pectolinarin 40V, Positive-QTOF	splash10-014i-0009000000-decf221e9e8e0a11ea08	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pectolinarin 10V, Positive-QTOF	splash10-016r-0009803000-f30982f24f4b16da2c55	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pectolinarin 20V, Positive-QTOF	splash10-014i-0009100000-7a5b7774282053ce11bc	2021-09-20	HMDB team, MONA	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3044621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3818047

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pectolinarin (HMDB0256193)

MOL for HMDB0256193 (Pectolinarin)

3D MOL for HMDB0256193 (Pectolinarin)

3D SDF for HMDB0256193 (Pectolinarin)

3D-SDF for HMDB0256193 (Pectolinarin)

PDB for HMDB0256193 (Pectolinarin)

3D PDB for HMDB0256193 (Pectolinarin)

SMILES for HMDB0256193 (Pectolinarin)

INCHI for HMDB0256193 (Pectolinarin)

Structure for HMDB0256193 (Pectolinarin)

3D Structure for HMDB0256193 (Pectolinarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra