Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:39:14 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039261

Secondary Accession Numbers

HMDB39261

Metabolite Identification

Common Name

Sanguiin H7

Description

Sanguiin H7 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 a significant number of articles have been published on Sanguiin H7.

Structure

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


  Mrv0541 09121200392D          

 57 62  0  0  0  0            999 V2000
    1.6699    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    3.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -5.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    5.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    5.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    3.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    2.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -0.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -4.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -4.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    1.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 41  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  2  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
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 45  2  0  0  0  0
 35 49  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  2  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 56  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0039261
     RDKit          3D
Sanguiin H7
 83 88  0  0  0  0  0  0  0  0999 V2000
   -0.6882    5.7958   -2.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    6.0264   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    7.3417   -1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    4.9436   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    5.2683    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095    4.2691    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    4.5817    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    2.9252    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    1.9765    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.5526   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.2800   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.1304   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.1612   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    1.2821   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -0.9956   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -0.9113   -3.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.1294   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -3.1716   -2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -2.1960   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.0526   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -0.9098    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    0.0460    1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.6901    0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.6695    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -2.5916    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -3.9819    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.7853    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -4.4602   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -5.3282   -1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -4.4499    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -5.6636    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.9172    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -7.1404    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -4.9725    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -5.2877    1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -3.8042    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -2.8702    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.4928    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -2.4444    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.9617    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.4563    2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.8243    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    0.2729    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.7036   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.0428   -1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    1.8503   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    2.2550   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    3.3311   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389    3.7122   -2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    4.0336   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    5.1211   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    3.6522    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985    4.3867    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5758    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.4333    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.4894   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    3.6350   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    7.6078   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    6.3124    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    5.5110    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    2.2210    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    2.1619   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.0660   -3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -4.0913   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -2.2117   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -2.4469    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -4.4632    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -4.6128    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -6.4816    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -7.3070    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -4.6622    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390   -3.0005    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -2.7962    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -2.2144    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.2186   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    1.6969   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    4.5106   -2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.6216    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381    4.1840    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    2.2725    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.0492    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.0238   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    3.3491   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 25 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 42 55  1  0
 55 56  1  0
 10 57  2  0
 57  4  1  0
 20 12  1  0
 55 24  1  0
 38 19  1  0
 54 46  1  0
 38 30  1  0
  3 58  1  0
  5 59  1  0
  7 60  1  0
  9 61  1  0
 14 62  1  0
 16 63  1  0
 18 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  0
 33 70  1  0
 35 71  1  0
 37 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 47 76  1  0
 49 77  1  0
 51 78  1  0
 53 79  1  0
 54 80  1  0
 55 81  1  0
 56 82  1  0
 57 83  1  0
M  END


  Mrv0541 09121200392D          

 57 62  0  0  0  0            999 V2000
    1.6699    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    3.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -5.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    5.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    5.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    3.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    2.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -0.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -4.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -4.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    1.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 41  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  2  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
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 45  2  0  0  0  0
 35 49  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  2  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 56  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039261

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)OC2C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O23/c35-10-2-8(3-11(36)19(10)39)31(49)57-29-26(46)27-15(55-34(29)52)6-53-32(50)9-5-13(38)21(41)22(42)16(9)17-18(33(51)56-27)28(25(45)24(44)23(17)43)54-14-4-7(30(47)48)1-12(37)20(14)40/h1-5,15,26-27,29,34-46,52H,6H2,(H,47,48)

> <INCHI_KEY>
HXYRQUDFZHPNHQ-UHFFFAOYSA-N

> <FORMULA>
C34H26O23

> <MOLECULAR_WEIGHT>
802.5564

> <EXACT_MASS>
802.086487138

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
68.87717955303981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-{[3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-6-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.645991426666666

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8734961380912845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9171977613250037

> <JCHEM_PKA_STRONGEST_BASIC>
-6.112967337693946

> <JCHEM_POLAR_SURFACE_AREA>
397.65000000000003

> <JCHEM_REFRACTIVITY>
179.7545

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-{[3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-6-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039261
     RDKit          3D
Sanguiin H7
 83 88  0  0  0  0  0  0  0  0999 V2000
   -0.6882    5.7958   -2.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    6.0264   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    7.3417   -1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    4.9436   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    5.2683    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095    4.2691    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    4.5817    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    2.9252    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    1.9765    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.5526   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.2800   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.1304   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.1612   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    1.2821   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -0.9956   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -0.9113   -3.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.1294   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -3.1716   -2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -2.1960   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.0526   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -0.9098    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    0.0460    1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.6901    0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.6695    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -2.5916    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -3.9819    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.7853    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -4.4602   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -5.3282   -1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -4.4499    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -5.6636    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.9172    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -7.1404    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -4.9725    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -5.2877    1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -3.8042    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -2.8702    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.4928    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -2.4444    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.9617    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.4563    2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.8243    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    0.2729    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.7036   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.0428   -1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    1.8503   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    2.2550   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    3.3311   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389    3.7122   -2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    4.0336   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    5.1211   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    3.6522    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985    4.3867    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5758    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.4333    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.4894   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    3.6350   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    7.6078   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    6.3124    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    5.5110    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    2.2210    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    2.1619   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.0660   -3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -4.0913   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -2.2117   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -2.4469    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -4.4632    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -4.6128    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -6.4816    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -7.3070    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -4.6622    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390   -3.0005    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -2.7962    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -2.2144    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.2186   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    1.6969   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    4.5106   -2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.6216    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381    4.1840    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    2.2725    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.0492    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.0238   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    3.3491   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 25 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 42 55  1  0
 55 56  1  0
 10 57  2  0
 57  4  1  0
 20 12  1  0
 55 24  1  0
 38 19  1  0
 54 46  1  0
 38 30  1  0
  3 58  1  0
  5 59  1  0
  7 60  1  0
  9 61  1  0
 14 62  1  0
 16 63  1  0
 18 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  0
 33 70  1  0
 35 71  1  0
 37 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 47 76  1  0
 49 77  1  0
 51 78  1  0
 53 79  1  0
 54 80  1  0
 55 81  1  0
 56 82  1  0
 57 83  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0       3.117   7.579   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.795   6.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.192   5.537   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.375   6.611   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.020  -8.761   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.020 -10.267   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.795  10.267   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.258   8.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.753   8.439   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.215   9.729   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.838   4.246   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.730   2.848   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.622   1.343   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.020   0.591   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.505   6.827   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.323   6.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.290   5.751   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.216   4.569   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.074   5.537   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.967   7.364   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.525  -1.343   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.020  -0.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.730  -1.666   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.730  -3.279   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.020  -4.031   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.525  -3.601   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.042  -1.774   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.332  -0.914   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.224   0.591   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.258   1.774   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.108   0.269   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.753   1.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.108   3.063   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.720   2.633   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.042   1.128   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.708  -8.761   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.310  -7.902   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.310  -6.397   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.020  -5.644   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.622  -6.397   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.622  -7.902   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.332  -8.761   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.763   6.074   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.473   5.106   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.903   3.601   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.407   3.494   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.473  -2.096   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.655  -1.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.440   0.484   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.622   1.343   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.128   0.913   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.343  -0.591   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.160  -1.559   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.483  -3.063   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.708   1.451   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.203   1.989   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -7.095   3.494   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3                                                            
CONECT    5    6   37   41                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    1    7    9                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   22                                                       
CONECT   15   16                                                            
CONECT   16    9   15   17                                                  
CONECT   17    2   16   18                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   14   21   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   23   27   29                                                  
CONECT   29   13   28   30                                                  
CONECT   30   29   32                                                       
CONECT   31   32                                                            
CONECT   32   30   31   33                                                  
CONECT   33   18   32   34                                                  
CONECT   34   33   35   45                                                  
CONECT   35   34   49                                                       
CONECT   36   37                                                            
CONECT   37    5   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   25   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41    5   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   19   43   45                                                  
CONECT   45   34   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   47   49   53                                                  
CONECT   49   35   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   48   52   54                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   51   55   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0039261
HETATM    1  O1  UNL     1      -0.688   5.796  -2.726  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.496   6.026  -1.795  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.822   7.342  -1.533  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.074   4.944  -1.014  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.963   5.268   0.009  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.510   4.269   0.740  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.395   4.582   1.761  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.194   2.925   0.482  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.811   1.977   1.281  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.326   2.553  -0.510  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.972   1.280  -0.822  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.673   0.130  -1.066  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.593   0.161  -2.083  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.809   1.282  -2.836  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.316  -0.996  -2.341  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.242  -0.911  -3.388  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.130  -2.129  -1.619  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.936  -3.172  -2.023  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.193  -2.196  -0.569  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.448  -1.053  -0.286  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.414  -0.910   0.738  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.689   0.046   1.580  1.00  0.00           O  
HETATM   23  O10 UNL     1      -0.312  -1.690   0.779  1.00  0.00           O  
HETATM   24  C14 UNL     1       1.035  -1.670   0.708  1.00  0.00           C  
HETATM   25  C15 UNL     1       1.528  -2.592   1.818  1.00  0.00           C  
HETATM   26  C16 UNL     1       1.159  -3.982   1.307  1.00  0.00           C  
HETATM   27  O11 UNL     1       0.305  -3.785   0.213  1.00  0.00           O  
HETATM   28  C17 UNL     1      -0.838  -4.460  -0.143  1.00  0.00           C  
HETATM   29  O12 UNL     1      -0.628  -5.328  -1.105  1.00  0.00           O  
HETATM   30  C18 UNL     1      -2.208  -4.450   0.282  1.00  0.00           C  
HETATM   31  C19 UNL     1      -2.572  -5.664   0.946  1.00  0.00           C  
HETATM   32  C20 UNL     1      -3.810  -5.917   1.428  1.00  0.00           C  
HETATM   33  O13 UNL     1      -4.068  -7.140   2.068  1.00  0.00           O  
HETATM   34  C21 UNL     1      -4.798  -4.972   1.284  1.00  0.00           C  
HETATM   35  O14 UNL     1      -6.054  -5.288   1.801  1.00  0.00           O  
HETATM   36  C22 UNL     1      -4.476  -3.804   0.650  1.00  0.00           C  
HETATM   37  O15 UNL     1      -5.535  -2.870   0.530  1.00  0.00           O  
HETATM   38  C23 UNL     1      -3.192  -3.493   0.128  1.00  0.00           C  
HETATM   39  O16 UNL     1       2.816  -2.444   2.175  1.00  0.00           O  
HETATM   40  C24 UNL     1       3.725  -1.962   1.304  1.00  0.00           C  
HETATM   41  O17 UNL     1       4.809  -1.456   2.066  1.00  0.00           O  
HETATM   42  C25 UNL     1       3.267  -0.824   0.431  1.00  0.00           C  
HETATM   43  O18 UNL     1       4.146   0.273   0.463  1.00  0.00           O  
HETATM   44  C26 UNL     1       4.870   0.704  -0.636  1.00  0.00           C  
HETATM   45  O19 UNL     1       4.701   0.043  -1.701  1.00  0.00           O  
HETATM   46  C27 UNL     1       5.776   1.850  -0.585  1.00  0.00           C  
HETATM   47  C28 UNL     1       6.480   2.255  -1.703  1.00  0.00           C  
HETATM   48  C29 UNL     1       7.341   3.331  -1.699  1.00  0.00           C  
HETATM   49  O20 UNL     1       8.039   3.712  -2.857  1.00  0.00           O  
HETATM   50  C30 UNL     1       7.497   4.034  -0.498  1.00  0.00           C  
HETATM   51  O21 UNL     1       8.364   5.121  -0.488  1.00  0.00           O  
HETATM   52  C31 UNL     1       6.805   3.652   0.643  1.00  0.00           C  
HETATM   53  O22 UNL     1       6.999   4.387   1.809  1.00  0.00           O  
HETATM   54  C32 UNL     1       5.968   2.576   0.567  1.00  0.00           C  
HETATM   55  C33 UNL     1       1.832  -0.433   0.721  1.00  0.00           C  
HETATM   56  O23 UNL     1       1.400   0.489  -0.217  1.00  0.00           O  
HETATM   57  C34 UNL     1      -1.785   3.635  -1.243  1.00  0.00           C  
HETATM   58  H1  UNL     1      -2.797   7.608  -1.435  1.00  0.00           H  
HETATM   59  H2  UNL     1      -3.186   6.312   0.185  1.00  0.00           H  
HETATM   60  H3  UNL     1      -4.661   5.511   1.997  1.00  0.00           H  
HETATM   61  H4  UNL     1      -4.451   2.221   2.012  1.00  0.00           H  
HETATM   62  H5  UNL     1      -3.418   2.162  -2.890  1.00  0.00           H  
HETATM   63  H6  UNL     1      -5.350  -0.066  -3.895  1.00  0.00           H  
HETATM   64  H7  UNL     1      -4.903  -4.091  -1.663  1.00  0.00           H  
HETATM   65  H8  UNL     1       1.333  -2.212  -0.246  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.822  -2.447   2.695  1.00  0.00           H  
HETATM   67  H10 UNL     1       2.120  -4.463   0.976  1.00  0.00           H  
HETATM   68  H11 UNL     1       0.773  -4.613   2.116  1.00  0.00           H  
HETATM   69  H12 UNL     1      -1.856  -6.482   1.061  1.00  0.00           H  
HETATM   70  H13 UNL     1      -4.997  -7.307   2.420  1.00  0.00           H  
HETATM   71  H14 UNL     1      -6.817  -4.662   1.735  1.00  0.00           H  
HETATM   72  H15 UNL     1      -6.439  -3.000   0.856  1.00  0.00           H  
HETATM   73  H16 UNL     1       4.170  -2.796   0.724  1.00  0.00           H  
HETATM   74  H17 UNL     1       5.190  -2.214   2.577  1.00  0.00           H  
HETATM   75  H18 UNL     1       3.276  -1.219  -0.608  1.00  0.00           H  
HETATM   76  H19 UNL     1       6.346   1.697  -2.631  1.00  0.00           H  
HETATM   77  H20 UNL     1       8.653   4.511  -2.773  1.00  0.00           H  
HETATM   78  H21 UNL     1       8.470   5.622   0.382  1.00  0.00           H  
HETATM   79  H22 UNL     1       6.538   4.184   2.679  1.00  0.00           H  
HETATM   80  H23 UNL     1       5.426   2.273   1.451  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.801   0.049   1.723  1.00  0.00           H  
HETATM   82  H25 UNL     1       2.161   1.024  -0.503  1.00  0.00           H  
HETATM   83  H26 UNL     1      -1.098   3.349  -2.033  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   58
CONECT    4    5    5   57
CONECT    5    6   59
CONECT    6    7    8    8
CONECT    7   60
CONECT    8    9   10
CONECT    9   61
CONECT   10   11   57   57
CONECT   11   12
CONECT   12   13   13   20
CONECT   13   14   15
CONECT   14   62
CONECT   15   16   17   17
CONECT   16   63
CONECT   17   18   19
CONECT   18   64
CONECT   19   20   20   38
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   55   65
CONECT   25   26   39   66
CONECT   26   27   67   68
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31   38
CONECT   31   32   69
CONECT   32   33   34   34
CONECT   33   70
CONECT   34   35   36
CONECT   35   71
CONECT   36   37   38   38
CONECT   37   72
CONECT   39   40
CONECT   40   41   42   73
CONECT   41   74
CONECT   42   43   55   75
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47   47   54
CONECT   47   48   76
CONECT   48   49   50   50
CONECT   49   77
CONECT   50   51   52
CONECT   51   78
CONECT   52   53   54   54
CONECT   53   79
CONECT   54   80
CONECT   55   56   81
CONECT   56   82
CONECT   57   83
END

HMDB0039261
     RDKit          3D
Sanguiin H7
 83 88  0  0  0  0  0  0  0  0999 V2000
   -0.6882    5.7958   -2.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    6.0264   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    7.3417   -1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    4.9436   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    5.2683    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095    4.2691    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    4.5817    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    2.9252    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    1.9765    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.5526   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.2800   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.1304   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.1612   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    1.2821   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -0.9956   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -0.9113   -3.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.1294   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -3.1716   -2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -2.1960   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.0526   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -0.9098    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    0.0460    1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.6901    0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.6695    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -2.5916    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -3.9819    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.7853    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -4.4602   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -5.3282   -1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -4.4499    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -5.6636    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.9172    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -7.1404    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -4.9725    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -5.2877    1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -3.8042    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -2.8702    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.4928    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -2.4444    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.9617    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.4563    2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.8243    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    0.2729    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.7036   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.0428   -1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    1.8503   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    2.2550   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    3.3311   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389    3.7122   -2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    4.0336   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    5.1211   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    3.6522    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985    4.3867    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5758    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.4333    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.4894   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    3.6350   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    7.6078   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    6.3124    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    5.5110    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    2.2210    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    2.1619   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.0660   -3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -4.0913   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -2.2117   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -2.4469    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -4.4632    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -4.6128    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -6.4816    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -7.3070    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -4.6622    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390   -3.0005    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -2.7962    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -2.2144    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.2186   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    1.6969   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    4.5106   -2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.6216    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381    4.1840    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    2.2725    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.0492    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.0238   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    3.3491   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 25 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 42 55  1  0
 55 56  1  0
 10 57  2  0
 57  4  1  0
 20 12  1  0
 55 24  1  0
 38 19  1  0
 54 46  1  0
 38 30  1  0
  3 58  1  0
  5 59  1  0
  7 60  1  0
  9 61  1  0
 14 62  1  0
 16 63  1  0
 18 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  0
 33 70  1  0
 35 71  1  0
 37 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 47 76  1  0
 49 77  1  0
 51 78  1  0
 53 79  1  0
 54 80  1  0
 55 81  1  0
 56 82  1  0
 57 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-O-Galloyl-4,6-(S)-sanguisorboyl-D-glucopyranose	HMDB
3,4-Dihydroxy-5-{[3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-6-yl]oxy}benzoate	HMDB

Chemical Formula

C₃₄H₂₆O₂₃

Average Molecular Weight

802.5564

Monoisotopic Molecular Weight

802.086487138

IUPAC Name

3,4-dihydroxy-5-{[3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-6-yl]oxy}benzoic acid

Traditional Name

CAS Registry Number

98917-86-3

SMILES

OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)OC2C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H26O23/c35-10-2-8(3-11(36)19(10)39)31(49)57-29-26(46)27-15(55-34(29)52)6-53-32(50)9-5-13(38)21(41)22(42)16(9)17-18(33(51)56-27)28(25(45)24(44)23(17)43)54-14-4-7(30(47)48)1-12(37)20(14)40/h1-5,15,26-27,29,34-46,52H,6H2,(H,47,48)

InChI Key

HXYRQUDFZHPNHQ-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
Galloyl ester
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Benzoate ester
Hydroxybenzoic acid
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Catechol
Phenol ether
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Hemiacetal
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039261)
Cytoplasm (HMDB: HMDB0039261)

Source

Exogenous

Exogenous (HMDB: HMDB0039261)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.61 g/L	ALOGPS
logP	2.41	ALOGPS
logP	1.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	397.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.75 m³·mol⁻¹	ChemAxon
Polarizability	68.88 Å³	ChemAxon
Number of Rings	6	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]+	259.789	30932474
DeepCCS	[M-H]-	258.084	30932474
DeepCCS	[M-2H]-	292.116	30932474
DeepCCS	[M+Na]+	266.08	30932474
AllCCS	[M+H]+	253.9	32859911
AllCCS	[M+H-H2O]+	253.7	32859911
AllCCS	[M+NH4]+	254.0	32859911
AllCCS	[M+Na]+	254.0	32859911
AllCCS	[M-H]-	255.6	32859911
AllCCS	[M+Na-2H]-	258.5	32859911
AllCCS	[M+HCOO]-	261.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.52 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5627 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.63 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	321.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1266.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	50.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	104.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	599.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	473.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1314.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	713.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	162.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1560.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	617.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	328.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	1021.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sanguiin H7	OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)OC2C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	8878.7	Standard polar	33892256
Sanguiin H7	OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)OC2C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5825.8	Standard non polar	33892256
Sanguiin H7	OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)OC2C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	7296.1	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 - Sanguiin H7 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H7 GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 10V, Positive-QTOF	splash10-0udr-0511414930-437e54a595187aebcd2c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 20V, Positive-QTOF	splash10-0udr-0800125900-2b7fc2c97119f122cad3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 40V, Positive-QTOF	splash10-0udi-0911400000-99cffa2009eabafe8dc6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 10V, Negative-QTOF	splash10-0pb9-0300043950-4c278ba077ea490d850d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 20V, Negative-QTOF	splash10-067i-1910022610-2b8eeeb42e4b139da050	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 40V, Negative-QTOF	splash10-014i-0901000000-f437d8332af73d130081	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 10V, Positive-QTOF	splash10-0f79-0000001920-cc4d453edd520e3615d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 20V, Positive-QTOF	splash10-0udr-0600002930-b72eff45e1887124ccf8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 40V, Positive-QTOF	splash10-0ugi-1920003410-5e6cec3c9f8dbd90e2c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 10V, Negative-QTOF	splash10-0zg0-0100003950-71853f7b4f077f18881c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 20V, Negative-QTOF	splash10-053r-0600023910-8885a07e7f74dbef2744	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H7 40V, Negative-QTOF	splash10-00ou-3400158900-3c61a9de3af5819637a3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018800

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752595

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Sanguiin H7 (HMDB0039261)

MOL for HMDB0039261 (Sanguiin H7)

3D MOL for HMDB0039261 (Sanguiin H7)

3D SDF for HMDB0039261 (Sanguiin H7)

3D-SDF for HMDB0039261 (Sanguiin H7)

PDB for HMDB0039261 (Sanguiin H7)

3D PDB for HMDB0039261 (Sanguiin H7)

SMILES for HMDB0039261 (Sanguiin H7)

INCHI for HMDB0039261 (Sanguiin H7)

Structure for HMDB0039261 (Sanguiin H7)

3D Structure for HMDB0039261 (Sanguiin H7)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra