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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:58:33 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040434

Secondary Accession Numbers

HMDB40434

Metabolite Identification

Common Name

Theogallinin

Description

Theogallinin belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Theogallinin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make theogallinin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theogallinin.

Structure

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


  Mrv0541 02241219422D          

 57 62  0  0  0  0            999 V2000
   -3.2716    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8457    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0040434
     RDKit          3D
Theogallinin
 89 94  0  0  0  0  0  0  0  0999 V2000
    4.0923   -1.9176    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 80  1  0
 42 81  1  0
 44 82  1  0
 46 83  1  0
 48 84  1  0
 50 85  1  0
 52 86  1  0
 54 87  1  0
 56 88  1  0
 57 89  1  0
M  END


  Mrv0541 02241219422D          

 57 62  0  0  0  0            999 V2000
   -3.2716    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    3.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    1.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    2.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    4.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    5.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    1.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    1.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -3.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -2.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -4.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -4.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -5.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -4.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  2  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 54  1  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040434

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O21/c37-11-3-15(38)12-6-23(57-33(50)10-1-16(39)27(45)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-22(7-19(42)29(47)31(25)49)56-34(51)14-8-36(54,35(52)53)9-20(43)26(14)44/h1-5,7,14,20,23,26,32,37-49,54H,6,8-9H2,(H,52,53)

> <INCHI_KEY>
QULCNHZMLDVYJM-UHFFFAOYSA-N

> <FORMULA>
C36H32O21

> <MOLECULAR_WEIGHT>
800.6267

> <EXACT_MASS>
800.143608086

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
72.06165229771997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.474341416666666

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.900569168710057

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8579766980225645

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489313536915015

> <JCHEM_POLAR_SURFACE_AREA>
382.35

> <JCHEM_REFRACTIVITY>
185.78610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040434
     RDKit          3D
Theogallinin
 89 94  0  0  0  0  0  0  0  0999 V2000
    4.0923   -1.9176    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.2868   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -0.0318   -0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.5485    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    1.7851    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.2903    1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    3.4019    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    4.0246    2.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    3.8949    3.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    3.2884    3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    3.7579    4.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    2.1672    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.6738    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.5486    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    0.3674   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.1756   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.4927   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    3.2126   -2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    4.5644   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    2.6076   -2.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    3.3155   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    1.2708   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    0.6590   -3.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.5730   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -0.8591   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -1.4099   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.6713    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -0.4643    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.9066   -0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.2873    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -0.3714    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    0.2777    3.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    1.1596    4.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -0.7172    4.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -1.6565    3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.6157    5.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286    1.1803    2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770    0.4684    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6875    1.2517    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    0.1280    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -1.2067    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -2.8071   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -3.6361   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -5.0247   -1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -3.0702   -2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -3.9211   -3.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.7130   -2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -1.1566   -3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -1.9069   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.2836   -2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -1.9630   -3.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -1.2565   -4.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.2726   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -3.9752   -4.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -3.9375   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -5.2953   -2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -3.2374   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.2520    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155    1.5063    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    2.6036    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    4.8366    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    4.7712    4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    4.4604    4.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    1.6798    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.7437   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    3.0657   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    5.0400   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    4.2911   -3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.1698   -3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210    1.3345    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.4492    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.1795    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.9534    4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -1.4061    6.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    2.0744    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744    1.4173    3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127   -0.4395    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    0.7746    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154    0.7186   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -1.3045   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -3.2301    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -5.6281   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -3.5716   -3.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -0.1839   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -0.2282   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817   -0.2766   -4.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -4.9690   -4.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   -5.8179   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -3.8181   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 26 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  2 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 15  4  1  0
 24 16  1  0
 47 25  2  0
 57 49  1  0
 13  6  1  0
 40 30  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  8 61  1  0
  9 62  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  0
 17 66  1  0
 19 67  1  0
 21 68  1  0
 23 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 44 82  1  0
 46 83  1  0
 48 84  1  0
 50 85  1  0
 52 86  1  0
 54 87  1  0
 56 88  1  0
 57 89  1  0
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      -6.107   5.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.107   3.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.775   2.894   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.445   3.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.445   5.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.775   5.971   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.113   2.894   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.784   3.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.784   5.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.113   5.971   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.775   7.511   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.441   2.894   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.550   5.971   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.885   5.204   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.217   5.971   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.885   3.664   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.551   5.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.884   5.971   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.884   7.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.551   8.278   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.217   7.511   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.218   5.204   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.218   8.278   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.551   9.818   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.049   2.124   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.090   0.584   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.443  -0.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.755   0.651   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.755   2.188   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.443   2.919   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.081   2.968   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.097  -0.101   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.482  -1.693   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.776  -0.219   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.776  -1.759   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.558   0.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.893  -0.219   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.893  -1.759   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.558  -2.529   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.558   2.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.227   0.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.227  -2.529   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.111  -2.529   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.111  -4.069   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.443  -4.839   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.776  -4.839   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.443  -6.379   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.778  -7.149   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.097  -6.379   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.097  -4.839   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.778  -4.069   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.778  -2.529   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.441  -4.069   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.008  -8.484   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.548  -8.484   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.778  -9.818   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.087  -8.484   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   13                                                  
CONECT   10    5    9                                                       
CONECT   11    6                                                            
CONECT   12    2                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17   21                                                  
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   15   20                                                       
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25    8   26   30                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   25   29                                                       
CONECT   31   29                                                            
CONECT   32   28                                                            
CONECT   33   27                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34   39   43                                                  
CONECT   36   34   37   40                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   42                                                  
CONECT   39   35   38                                                       
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   38                                                            
CONECT   43   35   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   47   51                                                  
CONECT   46   44                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   54   55                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   45   50   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   48                                                            
CONECT   55   48   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0040434
HETATM    1  O1  UNL     1       4.092  -1.918   0.504  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.385  -1.287  -0.570  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.815  -0.032  -0.679  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.958   0.548   0.311  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.428   1.785   0.921  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.416   2.290   1.878  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.684   3.402   2.655  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.901   4.025   2.528  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.766   3.895   3.549  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.547   3.288   3.692  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.407   3.758   4.587  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.256   2.167   2.918  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.198   1.674   2.012  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.852   0.549   1.265  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.529   0.367  -0.050  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.853   1.176  -1.021  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.069   2.493  -1.287  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.270   3.213  -2.185  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.515   4.564  -2.438  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.779   2.608  -2.842  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.591   3.315  -3.741  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.002   1.271  -2.580  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.075   0.659  -3.256  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.221   0.573  -1.705  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.390  -0.859  -1.512  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.193  -1.410  -0.571  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.994  -0.671   0.329  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.333  -0.464   0.075  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.840  -0.907  -0.967  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.221   0.287   1.033  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.101  -0.371   2.394  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.003   0.278   3.390  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.255   1.160   4.203  1.00  0.00           O  
HETATM   34  C23 UNL     1      -5.627  -0.717   4.285  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.290  -1.656   3.803  1.00  0.00           O  
HETATM   36  O13 UNL     1      -5.483  -0.616   5.650  1.00  0.00           O  
HETATM   37  C24 UNL     1      -6.029   1.180   2.725  1.00  0.00           C  
HETATM   38  C25 UNL     1      -6.677   0.468   1.559  1.00  0.00           C  
HETATM   39  O14 UNL     1      -7.688   1.252   1.013  1.00  0.00           O  
HETATM   40  C26 UNL     1      -5.629   0.128   0.540  1.00  0.00           C  
HETATM   41  O15 UNL     1      -5.870  -1.207   0.161  1.00  0.00           O  
HETATM   42  C27 UNL     1      -1.232  -2.807  -0.487  1.00  0.00           C  
HETATM   43  C28 UNL     1      -0.508  -3.636  -1.299  1.00  0.00           C  
HETATM   44  O16 UNL     1      -0.558  -5.025  -1.200  1.00  0.00           O  
HETATM   45  C29 UNL     1       0.320  -3.070  -2.273  1.00  0.00           C  
HETATM   46  O17 UNL     1       1.044  -3.921  -3.086  1.00  0.00           O  
HETATM   47  C30 UNL     1       0.360  -1.713  -2.356  1.00  0.00           C  
HETATM   48  O18 UNL     1       1.182  -1.157  -3.322  1.00  0.00           O  
HETATM   49  C31 UNL     1       5.254  -1.907  -1.562  1.00  0.00           C  
HETATM   50  C32 UNL     1       5.751  -1.284  -2.678  1.00  0.00           C  
HETATM   51  C33 UNL     1       6.525  -1.963  -3.609  1.00  0.00           C  
HETATM   52  O19 UNL     1       6.987  -1.256  -4.701  1.00  0.00           O  
HETATM   53  C34 UNL     1       6.793  -3.273  -3.412  1.00  0.00           C  
HETATM   54  O20 UNL     1       7.567  -3.975  -4.337  1.00  0.00           O  
HETATM   55  C35 UNL     1       6.318  -3.938  -2.314  1.00  0.00           C  
HETATM   56  O21 UNL     1       6.632  -5.295  -2.169  1.00  0.00           O  
HETATM   57  C36 UNL     1       5.557  -3.237  -1.409  1.00  0.00           C  
HETATM   58  H1  UNL     1       3.062  -0.252   1.161  1.00  0.00           H  
HETATM   59  H2  UNL     1       4.315   1.506   1.596  1.00  0.00           H  
HETATM   60  H3  UNL     1       3.768   2.604   0.246  1.00  0.00           H  
HETATM   61  H4  UNL     1       4.118   4.837   3.086  1.00  0.00           H  
HETATM   62  H5  UNL     1       1.997   4.771   4.152  1.00  0.00           H  
HETATM   63  H6  UNL     1      -1.065   4.460   4.206  1.00  0.00           H  
HETATM   64  H7  UNL     1      -0.682   1.680   3.014  1.00  0.00           H  
HETATM   65  H8  UNL     1       1.380  -0.744  -0.205  1.00  0.00           H  
HETATM   66  H9  UNL     1       1.847   3.066  -0.834  1.00  0.00           H  
HETATM   67  H10 UNL     1       1.294   5.040  -1.956  1.00  0.00           H  
HETATM   68  H11 UNL     1      -1.368   4.291  -3.874  1.00  0.00           H  
HETATM   69  H12 UNL     1      -2.655   1.170  -3.903  1.00  0.00           H  
HETATM   70  H13 UNL     1      -3.921   1.335   1.116  1.00  0.00           H  
HETATM   71  H14 UNL     1      -4.220  -1.449   2.268  1.00  0.00           H  
HETATM   72  H15 UNL     1      -3.035  -0.179   2.696  1.00  0.00           H  
HETATM   73  H16 UNL     1      -3.286   0.953   4.132  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.363  -1.406   6.276  1.00  0.00           H  
HETATM   75  H18 UNL     1      -5.468   2.074   2.401  1.00  0.00           H  
HETATM   76  H19 UNL     1      -6.774   1.417   3.474  1.00  0.00           H  
HETATM   77  H20 UNL     1      -7.213  -0.440   1.962  1.00  0.00           H  
HETATM   78  H21 UNL     1      -8.223   0.775   0.346  1.00  0.00           H  
HETATM   79  H22 UNL     1      -5.815   0.719  -0.392  1.00  0.00           H  
HETATM   80  H23 UNL     1      -6.116  -1.305  -0.783  1.00  0.00           H  
HETATM   81  H24 UNL     1      -1.890  -3.230   0.278  1.00  0.00           H  
HETATM   82  H25 UNL     1      -0.022  -5.628  -1.807  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.669  -3.572  -3.804  1.00  0.00           H  
HETATM   84  H27 UNL     1       1.304  -0.184  -3.497  1.00  0.00           H  
HETATM   85  H28 UNL     1       5.507  -0.228  -2.809  1.00  0.00           H  
HETATM   86  H29 UNL     1       6.782  -0.277  -4.809  1.00  0.00           H  
HETATM   87  H30 UNL     1       7.780  -4.969  -4.205  1.00  0.00           H  
HETATM   88  H31 UNL     1       6.277  -5.818  -1.352  1.00  0.00           H  
HETATM   89  H32 UNL     1       5.189  -3.818  -0.545  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   49
CONECT    3    4
CONECT    4    5   15   58
CONECT    5    6   59   60
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   61
CONECT    9   10   10   62
CONECT   10   11   12
CONECT   11   63
CONECT   12   13   13   64
CONECT   13   14
CONECT   14   15
CONECT   15   16   65
CONECT   16   17   17   24
CONECT   17   18   66
CONECT   18   19   20   20
CONECT   19   67
CONECT   20   21   22
CONECT   21   68
CONECT   22   23   24   24
CONECT   23   69
CONECT   24   25
CONECT   25   26   47   47
CONECT   26   27   42   42
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   40   70
CONECT   31   32   71   72
CONECT   32   33   34   37
CONECT   33   73
CONECT   34   35   35   36
CONECT   36   74
CONECT   37   38   75   76
CONECT   38   39   40   77
CONECT   39   78
CONECT   40   41   79
CONECT   41   80
CONECT   42   43   81
CONECT   43   44   45   45
CONECT   44   82
CONECT   45   46   47
CONECT   46   83
CONECT   47   48
CONECT   48   84
CONECT   49   50   50   57
CONECT   50   51   85
CONECT   51   52   53   53
CONECT   52   86
CONECT   53   54   55
CONECT   54   87
CONECT   55   56   57   57
CONECT   56   88
CONECT   57   89
END

HMDB0040434
     RDKit          3D
Theogallinin
 89 94  0  0  0  0  0  0  0  0999 V2000
    4.0923   -1.9176    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.2868   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -0.0318   -0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.5485    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    1.7851    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.2903    1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    3.4019    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    4.0246    2.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    3.8949    3.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    3.2884    3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    3.7579    4.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    2.1672    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.6738    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.5486    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    0.3674   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.1756   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.4927   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    3.2126   -2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    4.5644   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    2.6076   -2.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    3.3155   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    1.2708   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    0.6590   -3.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.5730   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -0.8591   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -1.4099   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.6713    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -0.4643    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.9066   -0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.2873    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -0.3714    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    0.2777    3.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    1.1596    4.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -0.7172    4.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -1.6565    3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.6157    5.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286    1.1803    2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770    0.4684    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6875    1.2517    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    0.1280    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -1.2067    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -2.8071   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -3.6361   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -5.0247   -1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -3.0702   -2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -3.9211   -3.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.7130   -2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -1.1566   -3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -1.9069   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.2836   -2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -1.9630   -3.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -1.2565   -4.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.2726   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -3.9752   -4.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -3.9375   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -5.2953   -2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -3.2374   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.2520    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155    1.5063    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    2.6036    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    4.8366    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    4.7712    4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    4.4604    4.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    1.6798    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.7437   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    3.0657   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    5.0400   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    4.2911   -3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.1698   -3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210    1.3345    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.4492    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.1795    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.9534    4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -1.4061    6.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    2.0744    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744    1.4173    3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127   -0.4395    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    0.7746    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154    0.7186   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -1.3045   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -3.2301    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -5.6281   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -3.5716   -3.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -0.1839   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -0.2282   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817   -0.2766   -4.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -4.9690   -4.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   -5.8179   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -3.8181   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 26 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  2 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 15  4  1  0
 24 16  1  0
 47 25  2  0
 57 49  1  0
 13  6  1  0
 40 30  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  8 61  1  0
  9 62  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  0
 17 66  1  0
 19 67  1  0
 21 68  1  0
 23 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 44 82  1  0
 46 83  1  0
 48 84  1  0
 50 85  1  0
 52 86  1  0
 54 87  1  0
 56 88  1  0
 57 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[({6'-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}oxy)carbonyl]-1,4,5-trihydroxycyclohexane-1-carboxylate	HMDB

Chemical Formula

C₃₆H₃₂O₂₁

Average Molecular Weight

800.6267

Monoisotopic Molecular Weight

800.143608086

IUPAC Name

3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Traditional Name

3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

CAS Registry Number

144207-58-9

SMILES

OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O

InChI Identifier

InChI=1S/C36H32O21/c37-11-3-15(38)12-6-23(57-33(50)10-1-16(39)27(45)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-22(7-19(42)29(47)31(25)49)56-34(51)14-8-36(54,35(52)53)9-20(43)26(14)44/h1-5,7,14,20,23,26,32,37-49,54H,6,8-9H2,(H,52,53)

InChI Key

QULCNHZMLDVYJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin gallate
Epigallocatechin
Catechin
3'-hydroxyflavonoid
Hydroxyflavonoid
Flavan-3-ol
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Biphenol
Quinic acid
Galloyl ester
Biphenyl
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
Benzopyran
Chromane
Benzoate ester
Phenol ester
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Benzoyl
Phenol
Alkyl aryl ether
Cyclohexanol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Hydroxy acid
Alpha-hydroxy acid
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040434)
Cytoplasm (HMDB: HMDB0040434)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040434)

Source

Exogenous

Food

Food (HMDB: HMDB0040434)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040434)

Not Available

Nutrient (HMDB: HMDB0040434)

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	16.76 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
logP	1.9	ALOGPS
logP	1.47	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	382.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	185.79 m³·mol⁻¹	ChemAxon
Polarizability	72.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	252.019	30932474
DeepCCS	[M-H]-	250.296	30932474
DeepCCS	[M-2H]-	284.328	30932474
DeepCCS	[M+Na]+	258.288	30932474
AllCCS	[M+H]+	259.4	32859911
AllCCS	[M+H-H2O]+	259.2	32859911
AllCCS	[M+NH4]+	259.6	32859911
AllCCS	[M+Na]+	259.6	32859911
AllCCS	[M-H]-	264.9	32859911
AllCCS	[M+Na-2H]-	268.6	32859911
AllCCS	[M+HCOO]-	272.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Theogallinin	OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O	8209.4	Standard polar	33892256
Theogallinin	OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O	5680.7	Standard non polar	33892256
Theogallinin	OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O	7573.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallinin GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 10V, Positive-QTOF	splash10-0f80-0900011520-9757b04b4d5e180e92ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 20V, Positive-QTOF	splash10-0fki-0900000200-02c62dadf7e47f76e6c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 40V, Positive-QTOF	splash10-0fki-1910000200-bb02a4c0b6c08d4934aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 10V, Negative-QTOF	splash10-052b-0200000900-873e5aebcc3eb73b6e70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 20V, Negative-QTOF	splash10-00vs-0620011900-6ba6f3d07b466d8e3710	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 40V, Negative-QTOF	splash10-00or-0901100100-5e2ca1bf1987aed21704	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 10V, Negative-QTOF	splash10-0002-0500001900-698d77d4f3e8565263c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 20V, Negative-QTOF	splash10-000i-0300011900-1d3fc250d490340a3e37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 40V, Negative-QTOF	splash10-004i-2700000900-28f5cd8f336484e58a18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 10V, Positive-QTOF	splash10-0kui-0000000920-c489ff6828c1764d9d39	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 20V, Positive-QTOF	splash10-0f8i-0000002910-672993d22cef887c2c5b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallinin 40V, Positive-QTOF	splash10-0f7k-7900044400-2aa406d81d439c4b1ebc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020168

KNApSAcK ID

C00009347

Chemspider ID

35014945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752820

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1883351

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 Theogallinin (HMDB0040434)

MOL for HMDB0040434 (Theogallinin)

3D MOL for HMDB0040434 (Theogallinin)

3D SDF for HMDB0040434 (Theogallinin)

3D-SDF for HMDB0040434 (Theogallinin)

PDB for HMDB0040434 (Theogallinin)

3D PDB for HMDB0040434 (Theogallinin)

SMILES for HMDB0040434 (Theogallinin)

INCHI for HMDB0040434 (Theogallinin)

Structure for HMDB0040434 (Theogallinin)

3D Structure for HMDB0040434 (Theogallinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra