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

2012-09-11 23:40:58 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038374

Secondary Accession Numbers

HMDB38374

Metabolite Identification

Common Name

Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin

Description

Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin.

Structure

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


  Mrv0541 05061310242D          

 64 72  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
   -1.4289    0.0000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -1.4289    0.8250    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   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
    0.7145   -1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    2.1434    4.5375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 14  1  1  0  0  0  0
 14  5  2  0  0  0  0
 15  2  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22 19  2  0  0  0  0
 23  6  1  0  0  0  0
 23 20  2  0  0  0  0
 24  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 13  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  2  0  0  0  0
 30 11  1  0  0  0  0
 31 10  2  0  0  0  0
 32 24  2  0  0  0  0
 32 31  1  0  0  0  0
 33 25  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 28  2  0  0  0  0
 38 29  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 14  1  0  0  0  0
 41 30  1  0  0  0  0
 42 15  1  0  0  0  0
 42 40  1  0  0  0  0
 43 16  1  0  0  0  0
 43 39  1  0  0  0  0
 44 18  2  0  0  0  0
 44 33  1  0  0  0  0
 45 34  2  0  0  0  0
 45 35  1  0  0  0  0
 46 17  1  0  0  0  0
 47 19  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 50 22  1  0  0  0  0
 51 23  1  0  0  0  0
 52 24  1  0  0  0  0
 53 25  1  0  0  0  0
 54 26  1  0  0  0  0
 55 27  1  0  0  0  0
 56 28  1  0  0  0  0
 57 29  1  0  0  0  0
 58 30  1  0  0  0  0
 59 38  1  0  0  0  0
 60 39  1  0  0  0  0
 61 40  1  0  0  0  0
 62 31  1  0  0  0  0
 62 43  1  0  0  0  0
 63 41  1  0  0  0  0
 63 44  1  0  0  0  0
 64 42  1  0  0  0  0
 64 45  1  0  0  0  0
M  END

HMDB0038374
     RDKit          3D
Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin
102110  0  0  0  0  0  0  0  0999 V2000
   -6.4137   -4.7771    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -3.7484    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -3.9652    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -2.9650    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -3.3165   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -1.6960    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -1.4358    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8240   -2.4668    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.1315    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.8877    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    2.2388    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    2.7543    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    4.0254    2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    4.5213    3.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    4.8348    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086    6.1272    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    4.3483    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4428    5.1274   -0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    3.0524    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    0.6308    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    1.7036    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -0.6374    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -1.1262    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -1.6675    2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -1.8317    3.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -2.0678    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -1.9521    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -2.3721    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -1.4047    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.9964    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.4366   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.9860   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.8508   -3.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -1.4650   -3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -2.2609   -4.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -3.4786   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -4.2356   -5.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.8690   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -5.0771   -4.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -3.0592   -3.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.7657   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -1.8338   -2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -1.1543   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.4271   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.6174   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -3.6590   -1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -2.8441   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -1.8455    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469   -2.0961    0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -0.6536    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.4207    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.7846    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.6554    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    3.0276    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    3.2470   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    4.5327   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    5.5896    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    6.8914   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    5.3915    1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    6.4871    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    4.0910    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    1.2011    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    0.4647    3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    0.4269    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781   -4.6298    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -4.9962   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -4.2557   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312   -2.2435    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.6740   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836    2.1431    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    5.4604    4.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975    6.7426    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    6.0510   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966    2.7285   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.6599    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.8667   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -0.3895   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -1.5736    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -2.5061    3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -2.5203    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1526   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -0.5096   -2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076   -1.9535   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -5.1288   -5.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -5.3692   -4.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -3.3921   -3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -2.7880   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.9230   -3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.0255   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -4.5343   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -3.7941   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667   -2.9672    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.7144    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    2.3871   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    4.7068   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    7.0701   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    7.4285    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    3.9339    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    2.0960    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.3535    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511   -0.1366    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103    1.0315    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
 53 62  1  0
 62 63  1  0
 62 64  1  0
  8  2  1  0
 19 11  1  0
 30 23  1  0
 40 33  1  0
 51 44  1  0
 61 54  1  0
 22  6  1  0
 43 29  1  0
 64 50  1  0
  1 65  1  0
  3 66  1  0
  5 67  1  0
  8 68  1  0
 10 69  1  0
 12 70  1  0
 14 71  1  0
 16 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 25 78  1  0
 26 79  1  0
 28 80  1  0
 32 81  1  0
 34 82  1  0
 35 83  1  0
 37 84  1  0
 39 85  1  0
 40 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 46 90  1  0
 47 91  1  0
 49 92  1  0
 53 93  1  0
 55 94  1  0
 56 95  1  0
 58 96  1  0
 60 97  1  0
 61 98  1  0
 62 99  1  0
 63100  1  0
 64101  1  0
 64102  1  0
M  END


  Mrv0541 05061310242D          

 64 72  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
   -1.4289    0.0000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -1.4289    0.8250    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   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
    0.7145   -1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    2.1434    4.5375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 14  1  1  0  0  0  0
 14  5  2  0  0  0  0
 15  2  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22 19  2  0  0  0  0
 23  6  1  0  0  0  0
 23 20  2  0  0  0  0
 24  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 13  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  2  0  0  0  0
 30 11  1  0  0  0  0
 31 10  2  0  0  0  0
 32 24  2  0  0  0  0
 32 31  1  0  0  0  0
 33 25  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 28  2  0  0  0  0
 38 29  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 14  1  0  0  0  0
 41 30  1  0  0  0  0
 42 15  1  0  0  0  0
 42 40  1  0  0  0  0
 43 16  1  0  0  0  0
 43 39  1  0  0  0  0
 44 18  2  0  0  0  0
 44 33  1  0  0  0  0
 45 34  2  0  0  0  0
 45 35  1  0  0  0  0
 46 17  1  0  0  0  0
 47 19  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 50 22  1  0  0  0  0
 51 23  1  0  0  0  0
 52 24  1  0  0  0  0
 53 25  1  0  0  0  0
 54 26  1  0  0  0  0
 55 27  1  0  0  0  0
 56 28  1  0  0  0  0
 57 29  1  0  0  0  0
 58 30  1  0  0  0  0
 59 38  1  0  0  0  0
 60 39  1  0  0  0  0
 61 40  1  0  0  0  0
 62 31  1  0  0  0  0
 62 43  1  0  0  0  0
 63 41  1  0  0  0  0
 63 44  1  0  0  0  0
 64 42  1  0  0  0  0
 64 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038374

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-43(16-7-28(56)38(59)29(57)8-16)39(60)36(32)34-26(54)13-27(55)35-37(40(61)42(64-45(34)35)15-2-4-20(48)23(51)6-15)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2

> <INCHI_KEY>
RGJAJCOCOZWPNI-UHFFFAOYSA-N

> <FORMULA>
C45H38O19

> <MOLECULAR_WEIGHT>
882.7718

> <EXACT_MASS>
882.200729034

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
84.10773979337128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.132817690333332

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.010284876340696

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.526332644243192

> <JCHEM_PKA_STRONGEST_BASIC>
-5.21462245037915

> <JCHEM_POLAR_SURFACE_AREA>
351.37000000000006

> <JCHEM_REFRACTIVITY>
220.99720000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038374
     RDKit          3D
Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin
102110  0  0  0  0  0  0  0  0999 V2000
   -6.4137   -4.7771    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -3.7484    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -3.9652    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -2.9650    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -3.3165   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -1.6960    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -1.4358    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8240   -2.4668    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.1315    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.8877    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    2.2388    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    2.7543    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    4.0254    2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    4.5213    3.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    4.8348    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086    6.1272    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    4.3483    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4428    5.1274   -0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    3.0524    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    0.6308    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    1.7036    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -0.6374    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -1.1262    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -1.6675    2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -1.8317    3.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -2.0678    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -1.9521    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -2.3721    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -1.4047    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.9964    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.4366   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.9860   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.8508   -3.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -1.4650   -3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -2.2609   -4.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -3.4786   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -4.2356   -5.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.8690   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -5.0771   -4.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -3.0592   -3.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.7657   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -1.8338   -2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -1.1543   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.4271   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.6174   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -3.6590   -1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -2.8441   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -1.8455    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469   -2.0961    0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -0.6536    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.4207    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.7846    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.6554    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    3.0276    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    3.2470   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    4.5327   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    5.5896    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    6.8914   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    5.3915    1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    6.4871    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    4.0910    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    1.2011    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    0.4647    3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    0.4269    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781   -4.6298    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -4.9962   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -4.2557   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312   -2.2435    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.6740   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836    2.1431    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    5.4604    4.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975    6.7426    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    6.0510   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966    2.7285   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.6599    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.8667   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -0.3895   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -1.5736    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -2.5061    3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -2.5203    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1526   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -0.5096   -2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076   -1.9535   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -5.1288   -5.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -5.3692   -4.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -3.3921   -3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -2.7880   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.9230   -3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.0255   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -4.5343   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -3.7941   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667   -2.9672    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.7144    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    2.3871   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    4.7068   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    7.0701   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    7.4285    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    3.9339    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    2.0960    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.3535    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511   -0.1366    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103    1.0315    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
 53 62  1  0
 62 63  1  0
 62 64  1  0
  8  2  1  0
 19 11  1  0
 30 23  1  0
 40 33  1  0
 51 44  1  0
 61 54  1  0
 22  6  1  0
 43 29  1  0
 64 50  1  0
  1 65  1  0
  3 66  1  0
  5 67  1  0
  8 68  1  0
 10 69  1  0
 12 70  1  0
 14 71  1  0
 16 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 25 78  1  0
 26 79  1  0
 28 80  1  0
 32 81  1  0
 34 82  1  0
 35 83  1  0
 37 84  1  0
 39 85  1  0
 40 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 46 90  1  0
 47 91  1  0
 49 92  1  0
 53 93  1  0
 55 94  1  0
 56 95  1  0
 58 96  1  0
 60 97  1  0
 61 98  1  0
 62 99  1  0
 63100  1  0
 64101  1  0
 64102  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.199   1.379   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.239  -2.016   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.533   7.091   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3   14                                                       
CONECT    2    4   15                                                       
CONECT    3    1   19                                                       
CONECT    4    2   20                                                       
CONECT    5   14   22                                                       
CONECT    6   15   23                                                       
CONECT    7   16   28                                                       
CONECT    8   16   29                                                       
CONECT    9   17   24                                                       
CONECT   10   17   31                                                       
CONECT   11   18   30                                                       
CONECT   12   21   25                                                       
CONECT   13   26   27                                                       
CONECT   14    1    5   41                                                  
CONECT   15    2    6   42                                                  
CONECT   16    7    8   43                                                  
CONECT   17    9   10   46                                                  
CONECT   18   11   21   44                                                  
CONECT   19    3   22   47                                                  
CONECT   20    4   23   48                                                  
CONECT   21   12   18   49                                                  
CONECT   22    5   19   50                                                  
CONECT   23    6   20   51                                                  
CONECT   24    9   32   52                                                  
CONECT   25   12   33   53                                                  
CONECT   26   13   34   54                                                  
CONECT   27   13   35   55                                                  
CONECT   28    7   38   56                                                  
CONECT   29    8   38   57                                                  
CONECT   30   11   41   58                                                  
CONECT   31   10   32   62                                                  
CONECT   32   24   31   36                                                  
CONECT   33   25   37   44                                                  
CONECT   34   26   36   45                                                  
CONECT   35   27   37   45                                                  
CONECT   36   32   34   39                                                  
CONECT   37   33   35   40                                                  
CONECT   38   28   29   59                                                  
CONECT   39   36   43   60                                                  
CONECT   40   37   42   61                                                  
CONECT   41   14   30   63                                                  
CONECT   42   15   40   64                                                  
CONECT   43   16   39   62                                                  
CONECT   44   18   33   63                                                  
CONECT   45   34   35   64                                                  
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   31   43                                                       
CONECT   63   41   44                                                       
CONECT   64   42   45                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  144    0
END

COMPND    HMDB0038374
HETATM    1  O1  UNL     1      -6.414  -4.777   0.555  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.485  -3.748   0.553  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.192  -3.965   0.157  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.244  -2.965   0.143  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.970  -3.317  -0.280  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.604  -1.696   0.540  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.900  -1.436   0.948  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.824  -2.467   0.948  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.196  -0.132   1.337  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.450   0.888   0.652  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.872   2.239   0.999  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.732   2.754   2.258  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.137   4.025   2.578  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.984   4.521   3.849  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.720   4.835   1.581  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.109   6.127   1.970  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.873   4.348   0.323  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.443   5.127  -0.665  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.445   3.052   0.048  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.999   0.631   1.135  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.245   1.704   0.644  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.565  -0.637   0.500  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.223  -1.126   0.891  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.009  -1.667   2.138  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.028  -1.832   3.095  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.256  -2.068   2.470  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.362  -1.952   1.593  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.561  -2.372   2.015  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.089  -1.405   0.364  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.165  -0.996   0.003  1.00  0.00           C  
HETATM   31  O10 UNL     1      -0.403  -0.437  -1.283  1.00  0.00           O  
HETATM   32  C22 UNL     1       0.333  -0.986  -2.391  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.589  -1.851  -3.161  1.00  0.00           C  
HETATM   34  C24 UNL     1      -1.909  -1.465  -3.380  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.778  -2.261  -4.085  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.368  -3.479  -4.606  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.294  -4.236  -5.307  1.00  0.00           O  
HETATM   38  C27 UNL     1      -1.069  -3.869  -4.399  1.00  0.00           C  
HETATM   39  O12 UNL     1      -0.648  -5.077  -4.914  1.00  0.00           O  
HETATM   40  C28 UNL     1      -0.197  -3.059  -3.685  1.00  0.00           C  
HETATM   41  C29 UNL     1       1.520  -1.766  -1.941  1.00  0.00           C  
HETATM   42  O13 UNL     1       2.413  -1.834  -2.984  1.00  0.00           O  
HETATM   43  C30 UNL     1       2.101  -1.154  -0.690  1.00  0.00           C  
HETATM   44  C31 UNL     1       3.470  -1.427  -0.397  1.00  0.00           C  
HETATM   45  C32 UNL     1       4.043  -2.617  -0.716  1.00  0.00           C  
HETATM   46  O14 UNL     1       3.340  -3.659  -1.355  1.00  0.00           O  
HETATM   47  C33 UNL     1       5.367  -2.844  -0.413  1.00  0.00           C  
HETATM   48  C34 UNL     1       6.114  -1.845   0.224  1.00  0.00           C  
HETATM   49  O15 UNL     1       7.447  -2.096   0.521  1.00  0.00           O  
HETATM   50  C35 UNL     1       5.544  -0.654   0.544  1.00  0.00           C  
HETATM   51  C36 UNL     1       4.226  -0.421   0.245  1.00  0.00           C  
HETATM   52  O16 UNL     1       3.649   0.785   0.567  1.00  0.00           O  
HETATM   53  C37 UNL     1       4.158   1.655   1.509  1.00  0.00           C  
HETATM   54  C38 UNL     1       4.355   3.028   1.018  1.00  0.00           C  
HETATM   55  C39 UNL     1       4.976   3.247  -0.185  1.00  0.00           C  
HETATM   56  C40 UNL     1       5.167   4.533  -0.667  1.00  0.00           C  
HETATM   57  C41 UNL     1       4.702   5.590   0.118  1.00  0.00           C  
HETATM   58  O17 UNL     1       4.866   6.891  -0.317  1.00  0.00           O  
HETATM   59  C42 UNL     1       4.070   5.392   1.336  1.00  0.00           C  
HETATM   60  O18 UNL     1       3.624   6.487   2.081  1.00  0.00           O  
HETATM   61  C43 UNL     1       3.910   4.091   1.762  1.00  0.00           C  
HETATM   62  C44 UNL     1       5.429   1.201   2.166  1.00  0.00           C  
HETATM   63  O19 UNL     1       5.116   0.465   3.314  1.00  0.00           O  
HETATM   64  C45 UNL     1       6.332   0.427   1.242  1.00  0.00           C  
HETATM   65  H1  UNL     1      -7.378  -4.630   0.847  1.00  0.00           H  
HETATM   66  H2  UNL     1      -3.955  -4.996  -0.151  1.00  0.00           H  
HETATM   67  H3  UNL     1      -1.730  -4.256  -0.571  1.00  0.00           H  
HETATM   68  H4  UNL     1      -6.831  -2.244   1.268  1.00  0.00           H  
HETATM   69  H5  UNL     1      -4.466   0.674  -0.426  1.00  0.00           H  
HETATM   70  H6  UNL     1      -4.284   2.143   3.052  1.00  0.00           H  
HETATM   71  H7  UNL     1      -5.285   5.460   4.064  1.00  0.00           H  
HETATM   72  H8  UNL     1      -6.597   6.743   1.362  1.00  0.00           H  
HETATM   73  H9  UNL     1      -6.747   6.051  -0.476  1.00  0.00           H  
HETATM   74  H10 UNL     1      -5.597   2.728  -0.974  1.00  0.00           H  
HETATM   75  H11 UNL     1      -2.997   0.660   2.231  1.00  0.00           H  
HETATM   76  H12 UNL     1      -2.436   1.867  -0.310  1.00  0.00           H  
HETATM   77  H13 UNL     1      -2.494  -0.389  -0.620  1.00  0.00           H  
HETATM   78  H14 UNL     1      -2.950  -1.574   2.943  1.00  0.00           H  
HETATM   79  H15 UNL     1       0.467  -2.506   3.453  1.00  0.00           H  
HETATM   80  H16 UNL     1       3.436  -2.520   1.944  1.00  0.00           H  
HETATM   81  H17 UNL     1       0.634  -0.153  -3.092  1.00  0.00           H  
HETATM   82  H18 UNL     1      -2.206  -0.510  -2.971  1.00  0.00           H  
HETATM   83  H19 UNL     1      -3.808  -1.953  -4.252  1.00  0.00           H  
HETATM   84  H20 UNL     1      -3.090  -5.129  -5.717  1.00  0.00           H  
HETATM   85  H21 UNL     1       0.315  -5.369  -4.765  1.00  0.00           H  
HETATM   86  H22 UNL     1       0.814  -3.392  -3.546  1.00  0.00           H  
HETATM   87  H23 UNL     1       1.205  -2.788  -1.674  1.00  0.00           H  
HETATM   88  H24 UNL     1       2.563  -0.923  -3.353  1.00  0.00           H  
HETATM   89  H25 UNL     1       2.017  -0.026  -0.883  1.00  0.00           H  
HETATM   90  H26 UNL     1       3.787  -4.534  -1.585  1.00  0.00           H  
HETATM   91  H27 UNL     1       5.817  -3.794  -0.670  1.00  0.00           H  
HETATM   92  H28 UNL     1       7.867  -2.967   0.290  1.00  0.00           H  
HETATM   93  H29 UNL     1       3.381   1.714   2.332  1.00  0.00           H  
HETATM   94  H30 UNL     1       5.313   2.387  -0.743  1.00  0.00           H  
HETATM   95  H31 UNL     1       5.655   4.707  -1.613  1.00  0.00           H  
HETATM   96  H32 UNL     1       5.322   7.070  -1.191  1.00  0.00           H  
HETATM   97  H33 UNL     1       3.752   7.428   1.739  1.00  0.00           H  
HETATM   98  H34 UNL     1       3.419   3.934   2.709  1.00  0.00           H  
HETATM   99  H35 UNL     1       5.983   2.096   2.504  1.00  0.00           H  
HETATM  100  H36 UNL     1       5.683  -0.353   3.284  1.00  0.00           H  
HETATM  101  H37 UNL     1       7.051  -0.137   1.893  1.00  0.00           H  
HETATM  102  H38 UNL     1       6.910   1.031   0.553  1.00  0.00           H  
CONECT    1    2   65
CONECT    2    3    3    8
CONECT    3    4   66
CONECT    4    5    6    6
CONECT    5   67
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    8   68
CONECT    9   10
CONECT   10   11   20   69
CONECT   11   12   12   19
CONECT   12   13   70
CONECT   13   14   15   15
CONECT   14   71
CONECT   15   16   17
CONECT   16   72
CONECT   17   18   19   19
CONECT   18   73
CONECT   19   74
CONECT   20   21   22   75
CONECT   21   76
CONECT   22   23   77
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   78
CONECT   26   27   27   79
CONECT   27   28   29
CONECT   28   80
CONECT   29   30   30   43
CONECT   30   31
CONECT   31   32
CONECT   32   33   41   81
CONECT   33   34   34   40
CONECT   34   35   82
CONECT   35   36   36   83
CONECT   36   37   38
CONECT   37   84
CONECT   38   39   40   40
CONECT   39   85
CONECT   40   86
CONECT   41   42   43   87
CONECT   42   88
CONECT   43   44   89
CONECT   44   45   45   51
CONECT   45   46   47
CONECT   46   90
CONECT   47   48   48   91
CONECT   48   49   50
CONECT   49   92
CONECT   50   51   51   64
CONECT   51   52
CONECT   52   53
CONECT   53   54   62   93
CONECT   54   55   55   61
CONECT   55   56   94
CONECT   56   57   57   95
CONECT   57   58   59
CONECT   58   96
CONECT   59   60   61   61
CONECT   60   97
CONECT   61   98
CONECT   62   63   64   99
CONECT   63  100
CONECT   64  101  102
END

HMDB0038374
     RDKit          3D
Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin
102110  0  0  0  0  0  0  0  0999 V2000
   -6.4137   -4.7771    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -3.7484    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -3.9652    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -2.9650    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -3.3165   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -1.6960    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -1.4358    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8240   -2.4668    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.1315    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.8877    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    2.2388    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    2.7543    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    4.0254    2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    4.5213    3.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    4.8348    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086    6.1272    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    4.3483    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4428    5.1274   -0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    3.0524    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    0.6308    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    1.7036    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -0.6374    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -1.1262    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -1.6675    2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -1.8317    3.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -2.0678    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -1.9521    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -2.3721    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -1.4047    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.9964    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.4366   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.9860   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.8508   -3.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -1.4650   -3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -2.2609   -4.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -3.4786   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -4.2356   -5.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.8690   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -5.0771   -4.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -3.0592   -3.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.7657   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -1.8338   -2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -1.1543   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.4271   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.6174   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -3.6590   -1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -2.8441   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -1.8455    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469   -2.0961    0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -0.6536    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.4207    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.7846    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.6554    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    3.0276    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    3.2470   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    4.5327   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    5.5896    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    6.8914   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    5.3915    1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    6.4871    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    4.0910    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    1.2011    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    0.4647    3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    0.4269    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781   -4.6298    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -4.9962   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -4.2557   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312   -2.2435    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.6740   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836    2.1431    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    5.4604    4.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975    6.7426    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    6.0510   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966    2.7285   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.6599    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.8667   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -0.3895   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -1.5736    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -2.5061    3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -2.5203    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1526   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -0.5096   -2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076   -1.9535   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -5.1288   -5.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -5.3692   -4.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -3.3921   -3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -2.7880   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.9230   -3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.0255   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -4.5343   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -3.7941   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667   -2.9672    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.7144    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    2.3871   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    4.7068   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    7.0701   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    7.4285    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    3.9339    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    2.0960    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.3535    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511   -0.1366    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103    1.0315    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
 53 62  1  0
 62 63  1  0
 62 64  1  0
  8  2  1  0
 19 11  1  0
 30 23  1  0
 40 33  1  0
 51 44  1  0
 61 54  1  0
 22  6  1  0
 43 29  1  0
 64 50  1  0
  1 65  1  0
  3 66  1  0
  5 67  1  0
  8 68  1  0
 10 69  1  0
 12 70  1  0
 14 71  1  0
 16 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 25 78  1  0
 26 79  1  0
 28 80  1  0
 32 81  1  0
 34 82  1  0
 35 83  1  0
 37 84  1  0
 39 85  1  0
 40 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 46 90  1  0
 47 91  1  0
 49 92  1  0
 53 93  1  0
 55 94  1  0
 56 95  1  0
 58 96  1  0
 60 97  1  0
 61 98  1  0
 62 99  1  0
 63100  1  0
 64101  1  0
 64102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gallocatechin-(4a->8)-catechin-(4a->8)-catechin	Generator
Gallocatechin-(4α->8)-catechin-(4α->8)-catechin	Generator
Gallocatechin(4a->8)catechin(4a->8)catechin	HMDB

Chemical Formula

C₄₅H₃₈O₁₉

Average Molecular Weight

882.7718

Monoisotopic Molecular Weight

882.200729034

IUPAC Name

2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

CAS Registry Number

79127-37-0

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-43(16-7-28(56)38(59)29(57)8-16)39(60)36(32)34-26(54)13-27(55)35-37(40(61)42(64-45(34)35)15-2-4-20(48)23(51)6-15)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2

InChI Key

RGJAJCOCOZWPNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

C-type proanthocyanidin
B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
1-benzopyran
Benzopyran
Chromane
Benzenetriol
Pyrogallol derivative
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038374)

Cellular substructure

Membrane (HMDB: HMDB0038374)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038374)

Source

Exogenous

Food

Food (HMDB: HMDB0038374)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0038374)
Poaceae (HMDB: HMDB0038374)

Not Available

Nutrient (HMDB: HMDB0038374)

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	0.32 g/L	ALOGPS
logP	3.24	ALOGPS
logP	4.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	351.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	221 m³·mol⁻¹	ChemAxon
Polarizability	84.11 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	313.209	30932474
DeepCCS	[M+Na]+	287.372	30932474
AllCCS	[M+H]+	285.2	32859911
AllCCS	[M+H-H2O]+	285.1	32859911
AllCCS	[M+NH4]+	285.2	32859911
AllCCS	[M+Na]+	285.2	32859911
AllCCS	[M-H]-	281.7	32859911
AllCCS	[M+Na-2H]-	286.5	32859911
AllCCS	[M+HCOO]-	291.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O	10296.8	Standard polar	33892256
Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O	5888.1	Standard non polar	33892256
Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O	9208.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 10V, Positive-QTOF	splash10-00lr-0100011980-49976f8fb1c5cbaeb41e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 20V, Positive-QTOF	splash10-059y-0200084920-3b7b3d34254b4d18a5db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 40V, Positive-QTOF	splash10-00pl-0100090410-3de81a89ed1cff704c73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 10V, Negative-QTOF	splash10-001i-0100000290-0eda4c010cee5b21e797	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 20V, Negative-QTOF	splash10-0udr-0930120210-86b6ccf737cadb7550bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 40V, Negative-QTOF	splash10-056r-0914100100-50c19f14ac70c9bf6efe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 10V, Positive-QTOF	splash10-001i-0000000390-cfe9eb137019526b1e0c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 20V, Positive-QTOF	splash10-06si-0000030690-30f4d3d93ae5ab6b99fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 40V, Positive-QTOF	splash10-0v0r-0604000980-42d20eec1b98daafe3cb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 10V, Negative-QTOF	splash10-001i-0000000090-b53fdb68ec2e00742511	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 20V, Negative-QTOF	splash10-08n9-0000000590-bec8ece55913f644d110	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin 40V, Negative-QTOF	splash10-0mej-0650010590-80b3b284ce07c735a794	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB017717

KNApSAcK ID

C00009119

Chemspider ID

35014558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752347

PDB ID

Not Available

ChEBI ID

168342

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 Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin (HMDB0038374)

MOL for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

3D MOL for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

3D SDF for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

3D-SDF for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

PDB for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

3D PDB for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

SMILES for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

INCHI for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

Structure for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

3D Structure for HMDB0038374 (Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra