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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:54:22 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040378

Secondary Accession Numbers

HMDB40378

Metabolite Identification

Common Name

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

Description

Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 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)-gallocatechin-(4alpha->8)-gallocatechin has been detected, but not quantified in, several different foods, such as barleys (Hordeum vulgare), blackcurrants (Ribes nigrum), breakfast cereal, and cereals and cereal products. This could make gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin.

Structure

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


  Mrv0541 02241210382D          

 66 74  0  0  0  0            999 V2000
   -3.5652    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4218    0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4218    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7073    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    1.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -1.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -1.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.3810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0151   -1.9685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0151   -1.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7295   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -1.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    1.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -3.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -4.7701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4891   -3.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2035   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -3.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -6.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -5.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
  9 18  1  1  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 26 25  2  0  0  0  0
 25 28  1  0  0  0  0
 27 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  1  0  0  0
 30 31  1  6  0  0  0
 33 31  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
  8 21  1  6  0  0  0
 16 42  1  0  0  0  0
  2 43  1  0  0  0  0
 32 44  1  0  0  0  0
 45 46  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 61  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 62  1  0  0  0  0
 50 49  2  0  0  0  0
 49 52  1  0  0  0  0
 51 50  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 63  1  1  0  0  0
 54 55  1  6  0  0  0
 57 55  2  0  0  0  0
 55 58  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  2  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 65  1  0  0  0  0
 56 66  1  0  0  0  0
 28 45  1  6  0  0  0
M  END

HMDB0040378
     RDKit          3D
Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
104112  0  0  0  0  0  0  0  0999 V2000
   -2.6468    1.9379    5.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.9844    4.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    3.0131    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    3.0380    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    4.1105    1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    2.0506    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.9988    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    0.9947    3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.0195    1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    0.3950    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5237   -0.7835   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -1.7692   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330   -2.8549   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -3.8262   -1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509   -3.0172   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161   -4.1302   -2.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -2.0411   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850   -2.1288   -2.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239   -0.9447   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    1.4253   -0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4565    2.4523   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    2.0321   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1417    1.4261   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.8357   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.8438   -2.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.2511   -3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.2086   -2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.3388   -3.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -0.1729   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.4432   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -0.0597    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.2165    1.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4126    1.0622    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    1.2092    3.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    2.3448    3.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.4498    5.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    3.4237    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    4.5653    3.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    3.3065    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    4.3764    0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.1512    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.8584    0.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3826   -2.0011    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -1.2923   -0.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0068   -2.1625   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -3.0120   -2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.0341   -2.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -3.9104   -3.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -3.9796   -3.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -4.8766   -4.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -3.1604   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -2.2751   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.4526   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -1.6994   -0.6549 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2162   -0.6351    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -0.9276    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    0.0906    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.2729    2.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875    1.3949    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2605    2.4348    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    1.7044    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    3.0246    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220    0.6856   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -2.0020   -2.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5100   -2.3149   -1.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -3.2514   -2.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    1.2194    6.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    3.8039    3.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.8622    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    0.1772    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.7975    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.6804   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -4.6256   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -4.3180   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -2.8769   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592   -0.2022   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    0.9857   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    2.8500    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    3.1265   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    3.2098   -3.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719    1.5288   -4.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -0.8585   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.8579    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.3651    4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    3.2610    5.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    5.3944    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5459    2.0680    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66104  1  0
M  END


  Mrv0541 02241210382D          

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M  END
> <DATABASE_ID>
HMDB0040378

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1

> <INCHI_KEY>
NVTLDVSBUJGIAD-QHBXHTPSSA-N

> <FORMULA>
C45H38O21

> <MOLECULAR_WEIGHT>
914.7706

> <EXACT_MASS>
914.190558278

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
89.38479973546174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.5256870469999995

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.852092039900647

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.375079693821142

> <JCHEM_PKA_STRONGEST_BASIC>
-6.011005500432657

> <JCHEM_POLAR_SURFACE_AREA>
391.8300000000001

> <JCHEM_REFRACTIVITY>
224.95900000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040378
     RDKit          3D
Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
104112  0  0  0  0  0  0  0  0999 V2000
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    5.1585   -2.0020   -2.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5100   -2.3149   -1.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -3.2514   -2.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    1.2194    6.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    3.8039    3.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8423    0.1772    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.7975    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6401   -4.3180   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -2.8769   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592   -0.2022   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    0.9857   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    2.8500    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9719    1.5288   -4.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -0.8585   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.8579    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7828    3.2610    5.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    5.3944    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    4.3398   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    2.0680    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.1011    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.8247    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.9383   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -2.4332   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -4.5857   -3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -5.4766   -4.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -2.6846   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133   -1.9379    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9122    2.3169    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997    3.7410    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.9191   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -1.1585   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599   -1.5225   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -3.3339   -3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   -4.1699   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.655   3.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.989   2.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.989   1.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.655   0.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.321   1.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.321   2.805   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.988   3.575   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.988   0.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.654   1.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.654   2.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.320   3.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.013   5.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.320   5.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.013   2.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.347   3.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.347   5.115   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.655  -0.525   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.320   0.495   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.473   2.909   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.013   7.425   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.973  -1.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.307  -2.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.307  -3.675   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.973  -4.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.639  -3.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.639  -2.135   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.306  -1.365   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.306  -4.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.028  -3.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.028  -2.135   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.362  -1.365   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.695   0.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.362   0.175   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.695  -2.135   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.029  -1.365   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.029   0.175   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.640  -1.365   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.973  -5.764   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.362  -4.445   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.363  -2.135   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.363   0.945   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.681   5.885   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.322   3.575   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.661   2.139   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.221  -6.594   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.555  -7.364   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.555  -8.904   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.221  -9.674   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.112  -8.904   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.112  -7.364   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.446  -6.594   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.446  -9.674   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.780  -8.904   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.780  -7.364   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.113  -6.594   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.447  -4.284   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.113  -5.054   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.447  -7.364   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.781  -6.594   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.781  -5.054   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.889  -6.594   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.221 -11.214   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.113  -9.674   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.114  -7.364   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.114  -4.284   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.412  -3.091   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   21                                                  
CONECT    9    8   10   18                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   12   15   42                                                  
CONECT   17    4                                                            
CONECT   18    9                                                            
CONECT   19   15                                                            
CONECT   20   12                                                            
CONECT   21   22   26    8                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   30                                                       
CONECT   28   25   29   45                                                  
CONECT   29   28   30   39                                                  
CONECT   30   27   29   31                                                  
CONECT   31   30   33   34                                                  
CONECT   32   33   36   44                                                  
CONECT   33   31   32                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   32   35   41                                                  
CONECT   37   22                                                            
CONECT   38   24                                                            
CONECT   39   29                                                            
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   16                                                            
CONECT   43    2                                                            
CONECT   44   32                                                            
CONECT   45   46   50   28                                                  
CONECT   46   45   47   61                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   62                                                  
CONECT   49   48   50   52                                                  
CONECT   50   45   49   51                                                  
CONECT   51   50   54                                                       
CONECT   52   49   53                                                       
CONECT   53   52   54   63                                                  
CONECT   54   51   53   55                                                  
CONECT   55   54   57   58                                                  
CONECT   56   57   60   66                                                  
CONECT   57   55   56                                                       
CONECT   58   55   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   56   59   65                                                  
CONECT   61   46                                                            
CONECT   62   48                                                            
CONECT   63   53                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   56                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

COMPND    HMDB0040378
HETATM    1  O1  UNL     1      -2.647   1.938   5.547  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.767   1.984   4.168  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.242   3.013   3.417  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.374   3.038   2.044  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.825   4.110   1.310  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.030   2.051   1.336  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.570   0.999   2.091  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.426   0.995   3.463  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.250  -0.020   1.403  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.082   0.395   0.328  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.524  -0.783  -0.478  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.631  -1.769  -0.839  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.033  -2.855  -1.583  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.123  -3.826  -1.932  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.351  -3.017  -2.010  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.716  -4.130  -2.762  1.00  0.00           O  
HETATM   17  C12 UNL     1      -7.247  -2.041  -1.655  1.00  0.00           C  
HETATM   18  O6  UNL     1      -8.585  -2.129  -2.042  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.824  -0.945  -0.899  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.505   1.425  -0.560  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.456   2.452  -0.741  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.195   2.032  -0.098  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.142   1.426  -0.932  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.020   1.836  -2.260  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.845   2.844  -2.701  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.116   1.251  -3.070  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.256   0.209  -2.638  1.00  0.00           C  
HETATM   28  O9  UNL     1       0.618  -0.339  -3.449  1.00  0.00           O  
HETATM   29  C20 UNL     1      -0.399  -0.173  -1.332  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.344   0.443  -0.471  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.326  -0.060   0.808  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.104  -0.216   1.508  1.00  0.00           C  
HETATM   33  C23 UNL     1       0.413   1.062   2.052  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.660   1.209   3.424  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.177   2.345   3.966  1.00  0.00           C  
HETATM   36  O11 UNL     1       1.408   2.450   5.336  1.00  0.00           O  
HETATM   37  C26 UNL     1       1.486   3.424   3.180  1.00  0.00           C  
HETATM   38  O12 UNL     1       2.011   4.565   3.765  1.00  0.00           O  
HETATM   39  C27 UNL     1       1.253   3.307   1.829  1.00  0.00           C  
HETATM   40  O13 UNL     1       1.551   4.376   0.987  1.00  0.00           O  
HETATM   41  C28 UNL     1       0.727   2.151   1.272  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.961  -0.858   0.607  1.00  0.00           C  
HETATM   43  O14 UNL     1       1.383  -2.001   1.280  1.00  0.00           O  
HETATM   44  C30 UNL     1       0.309  -1.292  -0.668  1.00  0.00           C  
HETATM   45  C31 UNL     1       1.007  -2.163  -1.547  1.00  0.00           C  
HETATM   46  C32 UNL     1       0.267  -3.012  -2.369  1.00  0.00           C  
HETATM   47  O15 UNL     1      -1.114  -3.034  -2.408  1.00  0.00           O  
HETATM   48  C33 UNL     1       0.897  -3.910  -3.221  1.00  0.00           C  
HETATM   49  C34 UNL     1       2.262  -3.980  -3.271  1.00  0.00           C  
HETATM   50  O16 UNL     1       2.879  -4.877  -4.121  1.00  0.00           O  
HETATM   51  C35 UNL     1       3.019  -3.160  -2.479  1.00  0.00           C  
HETATM   52  C36 UNL     1       2.394  -2.275  -1.639  1.00  0.00           C  
HETATM   53  O17 UNL     1       3.140  -1.453  -0.846  1.00  0.00           O  
HETATM   54  C37 UNL     1       4.516  -1.699  -0.655  1.00  0.00           C  
HETATM   55  C38 UNL     1       5.216  -0.635   0.053  1.00  0.00           C  
HETATM   56  C39 UNL     1       6.101  -0.928   1.060  1.00  0.00           C  
HETATM   57  C40 UNL     1       6.785   0.091   1.742  1.00  0.00           C  
HETATM   58  O18 UNL     1       7.675  -0.273   2.758  1.00  0.00           O  
HETATM   59  C41 UNL     1       6.588   1.395   1.422  1.00  0.00           C  
HETATM   60  O19 UNL     1       7.261   2.435   2.088  1.00  0.00           O  
HETATM   61  C42 UNL     1       5.693   1.704   0.403  1.00  0.00           C  
HETATM   62  O20 UNL     1       5.498   3.025   0.086  1.00  0.00           O  
HETATM   63  C43 UNL     1       5.022   0.686  -0.264  1.00  0.00           C  
HETATM   64  C44 UNL     1       5.158  -2.002  -2.008  1.00  0.00           C  
HETATM   65  O21 UNL     1       6.510  -2.315  -1.798  1.00  0.00           O  
HETATM   66  C45 UNL     1       4.492  -3.251  -2.548  1.00  0.00           C  
HETATM   67  H1  UNL     1      -3.007   1.219   6.125  1.00  0.00           H  
HETATM   68  H2  UNL     1      -1.724   3.804   3.926  1.00  0.00           H  
HETATM   69  H3  UNL     1      -1.334   4.862   1.785  1.00  0.00           H  
HETATM   70  H4  UNL     1      -3.842   0.177   4.045  1.00  0.00           H  
HETATM   71  H5  UNL     1      -6.042   0.798   0.773  1.00  0.00           H  
HETATM   72  H6  UNL     1      -3.584  -1.680  -0.522  1.00  0.00           H  
HETATM   73  H7  UNL     1      -4.382  -4.626  -2.471  1.00  0.00           H  
HETATM   74  H8  UNL     1      -7.640  -4.318  -3.103  1.00  0.00           H  
HETATM   75  H9  UNL     1      -8.939  -2.877  -2.576  1.00  0.00           H  
HETATM   76  H10 UNL     1      -7.559  -0.202  -0.644  1.00  0.00           H  
HETATM   77  H11 UNL     1      -4.396   0.986  -1.597  1.00  0.00           H  
HETATM   78  H12 UNL     1      -5.578   2.850   0.173  1.00  0.00           H  
HETATM   79  H13 UNL     1      -3.228   3.127  -0.426  1.00  0.00           H  
HETATM   80  H14 UNL     1      -2.839   3.210  -3.636  1.00  0.00           H  
HETATM   81  H15 UNL     1      -0.972   1.529  -4.128  1.00  0.00           H  
HETATM   82  H16 UNL     1       1.276  -0.858  -3.787  1.00  0.00           H  
HETATM   83  H17 UNL     1      -0.348  -0.858   2.381  1.00  0.00           H  
HETATM   84  H18 UNL     1       0.421   0.365   4.059  1.00  0.00           H  
HETATM   85  H19 UNL     1       1.783   3.261   5.771  1.00  0.00           H  
HETATM   86  H20 UNL     1       2.262   5.394   3.252  1.00  0.00           H  
HETATM   87  H21 UNL     1       1.399   4.340  -0.003  1.00  0.00           H  
HETATM   88  H22 UNL     1       0.546   2.068   0.211  1.00  0.00           H  
HETATM   89  H23 UNL     1       1.752  -0.101   0.498  1.00  0.00           H  
HETATM   90  H24 UNL     1       2.246  -1.825   1.747  1.00  0.00           H  
HETATM   91  H25 UNL     1      -0.575  -1.938  -0.264  1.00  0.00           H  
HETATM   92  H26 UNL     1      -1.678  -2.433  -1.851  1.00  0.00           H  
HETATM   93  H27 UNL     1       0.342  -4.586  -3.875  1.00  0.00           H  
HETATM   94  H28 UNL     1       2.314  -5.477  -4.703  1.00  0.00           H  
HETATM   95  H29 UNL     1       4.558  -2.685  -0.099  1.00  0.00           H  
HETATM   96  H30 UNL     1       6.313  -1.938   1.374  1.00  0.00           H  
HETATM   97  H31 UNL     1       8.214   0.377   3.303  1.00  0.00           H  
HETATM   98  H32 UNL     1       7.912   2.317   2.819  1.00  0.00           H  
HETATM   99  H33 UNL     1       6.000   3.741   0.587  1.00  0.00           H  
HETATM  100  H34 UNL     1       4.313   0.919  -1.071  1.00  0.00           H  
HETATM  101  H35 UNL     1       5.028  -1.159  -2.688  1.00  0.00           H  
HETATM  102  H36 UNL     1       7.060  -1.523  -2.042  1.00  0.00           H  
HETATM  103  H37 UNL     1       4.794  -3.334  -3.619  1.00  0.00           H  
HETATM  104  H38 UNL     1       4.868  -4.170  -2.062  1.00  0.00           H  
CONECT    1    2   67
CONECT    2    3    3    8
CONECT    3    4   68
CONECT    4    5    6    6
CONECT    5   69
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    8   70
CONECT    9   10
CONECT   10   11   20   71
CONECT   11   12   12   19
CONECT   12   13   72
CONECT   13   14   15   15
CONECT   14   73
CONECT   15   16   17
CONECT   16   74
CONECT   17   18   19   19
CONECT   18   75
CONECT   19   76
CONECT   20   21   22   77
CONECT   21   78
CONECT   22   23   79
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   80
CONECT   26   27   27   81
CONECT   27   28   29
CONECT   28   82
CONECT   29   30   30   44
CONECT   30   31
CONECT   31   32
CONECT   32   33   42   83
CONECT   33   34   34   41
CONECT   34   35   84
CONECT   35   36   37   37
CONECT   36   85
CONECT   37   38   39
CONECT   38   86
CONECT   39   40   41   41
CONECT   40   87
CONECT   41   88
CONECT   42   43   44   89
CONECT   43   90
CONECT   44   45   91
CONECT   45   46   46   52
CONECT   46   47   48
CONECT   47   92
CONECT   48   49   49   93
CONECT   49   50   51
CONECT   50   94
CONECT   51   52   52   66
CONECT   52   53
CONECT   53   54
CONECT   54   55   64   95
CONECT   55   56   56   63
CONECT   56   57   96
CONECT   57   58   59   59
CONECT   58   97
CONECT   59   60   61
CONECT   60   98
CONECT   61   62   63   63
CONECT   62   99
CONECT   63  100
CONECT   64   65   66  101
CONECT   65  102
CONECT   66  103  104
END

HMDB0040378
     RDKit          3D
Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
104112  0  0  0  0  0  0  0  0999 V2000
   -2.6468    1.9379    5.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.9844    4.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    3.0131    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    3.0380    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    4.1105    1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    2.0506    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.9988    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    0.9947    3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.0195    1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    0.3950    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5237   -0.7835   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -1.7692   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330   -2.8549   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -3.8262   -1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509   -3.0172   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161   -4.1302   -2.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -2.0411   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850   -2.1288   -2.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239   -0.9447   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    1.4253   -0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4565    2.4523   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    2.0321   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1417    1.4261   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.8357   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.8438   -2.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.2511   -3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.2086   -2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.3388   -3.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -0.1729   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.4432   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -0.0597    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.2165    1.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4126    1.0622    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    1.2092    3.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    2.3448    3.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.4498    5.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    3.4237    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    4.5653    3.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    3.3065    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    4.3764    0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.1512    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.8584    0.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3826   -2.0011    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -1.2923   -0.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0068   -2.1625   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -3.0120   -2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.0341   -2.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -3.9104   -3.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -3.9796   -3.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -4.8766   -4.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -3.1604   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -2.2751   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.4526   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -1.6994   -0.6549 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2162   -0.6351    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -0.9276    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    0.0906    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.2729    2.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875    1.3949    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2605    2.4348    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    1.7044    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    3.0246    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220    0.6856   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -2.0020   -2.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5100   -2.3149   -1.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -3.2514   -2.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    1.2194    6.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    3.8039    3.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.8622    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    0.1772    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.7975    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.6804   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -4.6256   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -4.3180   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -2.8769   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592   -0.2022   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    0.9857   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    2.8500    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    3.1265   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2764   -0.8585   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.8579    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3991    4.3398   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    2.0680    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.1011    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.8247    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.9383   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -2.4332   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -4.5857   -3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -5.4766   -4.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -2.6846   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133   -1.9379    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137    0.3765    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    2.3169    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997    3.7410    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.9191   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -1.1585   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599   -1.5225   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -3.3339   -3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   -4.1699   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gallocatechin-(4a->8)-gallocatechin-(4a->8)-gallocatechin	Generator
Gallocatechin-(4α->8)-gallocatechin-(4α->8)-gallocatechin	Generator
Gallocatechin(4a->8)gallocatechin(4a->8)gallocatechin	HMDB
[Gallocatechin-(4alpha->8)]2-gallocatechin	HMDB

Chemical Formula

C₄₅H₃₈O₂₁

Average Molecular Weight

914.7706

Monoisotopic Molecular Weight

914.190558278

IUPAC Name

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

Traditional Name

CAS Registry Number

87402-90-2

SMILES

O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040378)

Cellular substructure

Membrane (HMDB: HMDB0040378)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040378)

Source

Exogenous

Food

Food (HMDB: HMDB0040378)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Berry

Blackcurrant (FooDB: FOOD00155)

Endogenous

Plant

Plant (HMDB: HMDB0040378)
Poaceae (HMDB: HMDB0040378)

Process

Not Available

Role

Biological role

anti inflammatory (HMDB: HMDB0040378)

Nutrient

Nutrient (HMDB: HMDB0040378)

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	0.41 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.53	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	391.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	224.96 m³·mol⁻¹	ChemAxon
Polarizability	89.38 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+H]+	273.893	30932474
DeepCCS	[M-H]-	272.169	30932474
DeepCCS	[M-2H]-	306.201	30932474
DeepCCS	[M+Na]+	280.179	30932474
AllCCS	[M+H]+	287.0	32859911
AllCCS	[M+H-H2O]+	287.1	32859911
AllCCS	[M+NH4]+	286.9	32859911
AllCCS	[M+Na]+	286.9	32859911
AllCCS	[M-H]-	289.3	32859911
AllCCS	[M+Na-2H]-	294.3	32859911
AllCCS	[M+HCOO]-	299.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 10V, Positive-QTOF	splash10-00kb-0000000933-53002699d1b99982a21d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 20V, Positive-QTOF	splash10-054k-0000033920-491cbf7f08e9b1a4b751	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 40V, Positive-QTOF	splash10-0005-0200091810-4dec1981ed6c5fda1e3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 10V, Negative-QTOF	splash10-03di-0000000239-3d106bbfb66f82fc446e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 20V, Negative-QTOF	splash10-05pa-0913301561-165859c4d4d1557b45d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 40V, Negative-QTOF	splash10-056r-0908400420-ef0f4fe7f4cd39ff3edc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 10V, Positive-QTOF	splash10-014r-0000000419-a55f055e782664903e9d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 20V, Positive-QTOF	splash10-016r-0203003936-ceb662c9d516bc36398c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 40V, Positive-QTOF	splash10-0671-0500001971-0d808658ee7c501bfe13	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 10V, Negative-QTOF	splash10-03di-0000000009-12012641747387f16612	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 20V, Negative-QTOF	splash10-01p2-0100000494-d6f7e198940fb96c47bb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 40V, Negative-QTOF	splash10-06rj-0924000170-4d5688afedc9bd84fdab	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

FDB020110

KNApSAcK ID

C00009121

Chemspider ID

30777487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71664720

PDB ID

Not Available

ChEBI ID

172852

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)-gallocatechin-(4alpha->8)-gallocatechin (HMDB0040378)

MOL for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

3D MOL for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

3D SDF for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

3D-SDF for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

PDB for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

3D PDB for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

SMILES for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

INCHI for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

Structure for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

3D Structure for HMDB0040378 (Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra