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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:34 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040548

Secondary Accession Numbers

HMDB40548

Metabolite Identification

Common Name

Degalloyltheaflavonin

Description

Degalloyltheaflavonin belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Degalloyltheaflavonin 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 degalloyltheaflavonin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Degalloyltheaflavonin.

Structure

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


  Mrv0541 02241220322D          

 56 62  0  0  0  0            999 V2000
   -3.2374    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    4.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3323    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750    2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  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
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 16 22  1  0  0  0  0
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 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0040548
     RDKit          3D
Degalloyltheaflavonin
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.4231   -0.2827    3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.1349    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -0.8148    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.5339    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    1.3361    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.0409    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    2.2350    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    3.1436    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    3.2735    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    2.5766   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    3.5148   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    3.1472   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    4.5169   -0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    2.4011   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    3.3014   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.8165   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.5346   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -1.2504   -2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -0.9561   -3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.6735   -4.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.9309   -4.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4405   -1.2168   -3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 81  1  0
 43 82  1  0
 45 83  1  0
 47 84  1  0
 50 85  1  0
 52 86  1  0
 53 87  1  0
 55 88  1  0
M  END


  Mrv0541 02241220322D          

 56 62  0  0  0  0            999 V2000
   -3.2374    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    4.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    2.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    1.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -0.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    0.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -4.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -2.2996    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 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 14 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  2  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 38 39  2  0  0  0  0
 38 56  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 55  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040548

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2

> <INCHI_KEY>
KJHVUKFVUVEKRC-UHFFFAOYSA-N

> <FORMULA>
C36H32O20

> <MOLECULAR_WEIGHT>
784.6273

> <EXACT_MASS>
784.148693464

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.32337638398275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
0.7171206219999995

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.788069587357805

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.418314783004424

> <JCHEM_PKA_STRONGEST_BASIC>
-5.196085608578692

> <JCHEM_POLAR_SURFACE_AREA>
357.44000000000005

> <JCHEM_REFRACTIVITY>
186.31519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040548
     RDKit          3D
Degalloyltheaflavonin
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.4231   -0.2827    3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.1349    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -0.8148    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.5339    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    1.3361    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.0409    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    2.2350    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    3.1436    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    3.2735    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    2.5766   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    3.5148   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    3.1472   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    4.5169   -0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    2.4011   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    3.3014   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.8165   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.5346   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -1.2504   -2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -0.9561   -3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.6735   -4.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.9309   -4.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.6389   -5.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.2168   -3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.1964   -4.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.5215   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.8429   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.8841   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    0.5454   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.0705   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    1.6903    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    1.8337    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    2.4746    2.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    2.6513    4.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.9800    2.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    2.8402    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    3.3382    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118    2.1870    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    2.0707   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    1.3257   -2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    0.4286   -2.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -1.2172   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -2.4984   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616   -2.8532    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -3.4598   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -4.7648   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -3.1563   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -4.1703   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -3.0386    0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -3.4074    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -4.7286    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -5.0877    3.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -6.4194    3.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -4.1421    4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -2.8137    3.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.7911    4.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -2.4692    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.6806   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    1.2194    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.6180    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    4.1265    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    3.1356    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.6919   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    3.1174   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    3.0838   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    5.0197   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.0278   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    3.5893    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -1.2528   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -0.4278   -5.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.4220   -6.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -1.3754   -3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.6821   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    1.4501    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    3.4858    4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    3.4696    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181    3.2929    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    3.1432   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    1.7257   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    2.0276   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.8887   -3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -0.4733   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222   -2.0930    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -4.9997    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -5.1069   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -5.4993    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -7.1600    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -4.4248    5.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -1.9852    5.7358 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  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 27 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 16 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56  2  1  0
 14  5  1  0
 25 17  1  0
 46 26  2  0
 56 49  1  0
 39 28  1  0
 37 30  1  0
  5 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  0
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 15 67  1  0
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 24 71  1  0
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 31 73  1  0
 33 74  1  0
 34 75  1  0
 36 76  1  0
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 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 43 82  1  0
 45 83  1  0
 47 84  1  0
 50 85  1  0
 52 86  1  0
 53 87  1  0
 55 88  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      -6.043   6.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.043   5.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.710   4.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.379   5.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.379   6.602   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.710   7.370   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.046   4.290   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.715   5.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   6.602   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.046   7.370   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.710   8.911   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.379   4.290   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.620   7.370   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.956   5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.620   4.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.620   2.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.956   1.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.289   2.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.289   4.290   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.620   5.061   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.620   1.978   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.715   1.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.046   2.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.379   1.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.379   0.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.046  -0.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.715   0.437   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.140   3.833   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.710   2.749   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.710  -0.337   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.289   1.207   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.715  -0.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.715  -1.981   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.049  -2.751   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.379  -1.981   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.379  -0.439   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.049   0.331   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.713  -2.751   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.043  -1.981   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.043  -0.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.713   0.331   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.049  -4.293   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.379   0.331   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.615  -2.751   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.615  -4.293   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.948  -5.063   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.948  -6.602   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.615  -7.370   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.715  -6.602   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.715  -5.063   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.049  -7.370   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.379  -6.602   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.615  -8.911   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.284  -7.370   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.284  -4.293   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.713  -4.293   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   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    5    9                                                       
CONECT   11    6                                                            
CONECT   12    2                                                            
CONECT   13    9                                                            
CONECT   14   19   15                                                       
CONECT   15    8   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   16   23   27                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   22   26   32                                                  
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   17                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37   41                                                  
CONECT   37   32   36                                                       
CONECT   38   35   39   56                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   36   40                                                       
CONECT   42   34                                                            
CONECT   43   40                                                            
CONECT   44   33   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   45   49                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   46                                                            
CONECT   56   38                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0040548
HETATM    1  O1  UNL     1       1.423  -0.283   3.024  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.361  -1.135   2.101  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.142  -0.815   0.768  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.998   0.534   0.509  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.096   1.336   0.167  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.566   2.041   1.314  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.931   2.235   1.079  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.554   3.144   2.091  1.00  0.00           C  
HETATM    9  O4  UNL     1       5.893   3.273   1.768  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.245   2.577  -0.346  1.00  0.00           C  
HETATM   11  O5  UNL     1       5.298   3.515  -0.439  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.092   3.147  -1.104  1.00  0.00           C  
HETATM   13  O6  UNL     1       2.933   4.517  -0.815  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.789   2.401  -0.852  1.00  0.00           C  
HETATM   15  O7  UNL     1       0.885   3.301  -0.243  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.088  -1.816  -0.168  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.863  -1.535  -1.567  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.984  -1.250  -2.331  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.893  -0.956  -3.666  1.00  0.00           C  
HETATM   20  O8  UNL     1       3.077  -0.673  -4.401  1.00  0.00           O  
HETATM   21  C13 UNL     1       0.682  -0.931  -4.303  1.00  0.00           C  
HETATM   22  O9  UNL     1       0.543  -0.639  -5.644  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.441  -1.217  -3.545  1.00  0.00           C  
HETATM   24  O10 UNL     1      -1.664  -1.196  -4.199  1.00  0.00           O  
HETATM   25  C15 UNL     1      -0.364  -1.522  -2.168  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.619  -1.843  -1.504  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.574  -0.884  -1.323  1.00  0.00           C  
HETATM   28  C18 UNL     1      -2.321   0.545  -1.616  1.00  0.00           C  
HETATM   29  O11 UNL     1      -1.763   1.071  -0.407  1.00  0.00           O  
HETATM   30  C19 UNL     1      -2.478   1.690   0.580  1.00  0.00           C  
HETATM   31  C20 UNL     1      -1.973   1.834   1.880  1.00  0.00           C  
HETATM   32  C21 UNL     1      -2.745   2.475   2.832  1.00  0.00           C  
HETATM   33  O12 UNL     1      -2.306   2.651   4.139  1.00  0.00           O  
HETATM   34  C22 UNL     1      -4.014   2.980   2.523  1.00  0.00           C  
HETATM   35  C23 UNL     1      -4.510   2.840   1.250  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.764   3.338   0.933  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.712   2.187   0.300  1.00  0.00           C  
HETATM   38  C25 UNL     1      -4.291   2.071  -1.032  1.00  0.00           C  
HETATM   39  C26 UNL     1      -3.532   1.326  -2.023  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.399   0.429  -2.692  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.816  -1.217  -0.769  1.00  0.00           C  
HETATM   42  C28 UNL     1      -4.120  -2.498  -0.391  1.00  0.00           C  
HETATM   43  O15 UNL     1      -5.362  -2.853   0.167  1.00  0.00           O  
HETATM   44  C29 UNL     1      -3.140  -3.460  -0.582  1.00  0.00           C  
HETATM   45  O16 UNL     1      -3.462  -4.765  -0.192  1.00  0.00           O  
HETATM   46  C30 UNL     1      -1.914  -3.156  -1.125  1.00  0.00           C  
HETATM   47  O17 UNL     1      -0.998  -4.170  -1.287  1.00  0.00           O  
HETATM   48  O18 UNL     1       1.249  -3.039   0.242  1.00  0.00           O  
HETATM   49  C31 UNL     1       1.459  -3.407   1.478  1.00  0.00           C  
HETATM   50  C32 UNL     1       1.618  -4.729   1.810  1.00  0.00           C  
HETATM   51  C33 UNL     1       1.835  -5.088   3.112  1.00  0.00           C  
HETATM   52  O19 UNL     1       2.003  -6.419   3.499  1.00  0.00           O  
HETATM   53  C34 UNL     1       1.900  -4.142   4.113  1.00  0.00           C  
HETATM   54  C35 UNL     1       1.744  -2.814   3.791  1.00  0.00           C  
HETATM   55  O20 UNL     1       1.795  -1.791   4.749  1.00  0.00           O  
HETATM   56  C36 UNL     1       1.527  -2.469   2.491  1.00  0.00           C  
HETATM   57  H1  UNL     1       2.919   0.681  -0.103  1.00  0.00           H  
HETATM   58  H2  UNL     1       4.389   1.219   1.257  1.00  0.00           H  
HETATM   59  H3  UNL     1       4.507   2.618   3.077  1.00  0.00           H  
HETATM   60  H4  UNL     1       4.078   4.127   2.133  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.517   3.136   2.524  1.00  0.00           H  
HETATM   62  H6  UNL     1       4.611   1.692  -0.930  1.00  0.00           H  
HETATM   63  H7  UNL     1       6.134   3.117  -0.752  1.00  0.00           H  
HETATM   64  H8  UNL     1       3.305   3.084  -2.189  1.00  0.00           H  
HETATM   65  H9  UNL     1       3.696   5.020  -1.157  1.00  0.00           H  
HETATM   66  H10 UNL     1       1.322   2.028  -1.775  1.00  0.00           H  
HETATM   67  H11 UNL     1       1.263   3.589   0.638  1.00  0.00           H  
HETATM   68  H12 UNL     1       2.984  -1.253  -1.885  1.00  0.00           H  
HETATM   69  H13 UNL     1       3.011  -0.428  -5.349  1.00  0.00           H  
HETATM   70  H14 UNL     1       1.284  -0.422  -6.283  1.00  0.00           H  
HETATM   71  H15 UNL     1      -2.558  -1.375  -3.797  1.00  0.00           H  
HETATM   72  H16 UNL     1      -1.530   0.682  -2.359  1.00  0.00           H  
HETATM   73  H17 UNL     1      -0.995   1.450   2.134  1.00  0.00           H  
HETATM   74  H18 UNL     1      -1.789   3.486   4.394  1.00  0.00           H  
HETATM   75  H19 UNL     1      -4.576   3.470   3.293  1.00  0.00           H  
HETATM   76  H20 UNL     1      -6.218   3.293   0.054  1.00  0.00           H  
HETATM   77  H21 UNL     1      -4.454   3.143  -1.389  1.00  0.00           H  
HETATM   78  H22 UNL     1      -5.360   1.726  -0.896  1.00  0.00           H  
HETATM   79  H23 UNL     1      -3.229   2.028  -2.869  1.00  0.00           H  
HETATM   80  H24 UNL     1      -4.918   0.889  -3.396  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.571  -0.473  -0.614  1.00  0.00           H  
HETATM   82  H26 UNL     1      -6.022  -2.093   0.270  1.00  0.00           H  
HETATM   83  H27 UNL     1      -4.341  -5.000   0.210  1.00  0.00           H  
HETATM   84  H28 UNL     1      -1.229  -5.107  -1.006  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.575  -5.499   1.058  1.00  0.00           H  
HETATM   86  H30 UNL     1       1.974  -7.160   2.836  1.00  0.00           H  
HETATM   87  H31 UNL     1       2.077  -4.425   5.161  1.00  0.00           H  
HETATM   88  H32 UNL     1       1.955  -1.985   5.736  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   56
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   57
CONECT    6    7
CONECT    7    8   10   58
CONECT    8    9   59   60
CONECT    9   61
CONECT   10   11   12   62
CONECT   11   63
CONECT   12   13   14   64
CONECT   13   65
CONECT   14   15   66
CONECT   15   67
CONECT   16   17   48
CONECT   17   18   18   25
CONECT   18   19   68
CONECT   19   20   21   21
CONECT   20   69
CONECT   21   22   23
CONECT   22   70
CONECT   23   24   25   25
CONECT   24   71
CONECT   25   26
CONECT   26   27   46   46
CONECT   27   28   41   41
CONECT   28   29   39   72
CONECT   29   30
CONECT   30   31   31   37
CONECT   31   32   73
CONECT   32   33   34   34
CONECT   33   74
CONECT   34   35   75
CONECT   35   36   37   37
CONECT   36   76
CONECT   37   38
CONECT   38   39   77   78
CONECT   39   40   79
CONECT   40   80
CONECT   41   42   81
CONECT   42   43   44   44
CONECT   43   82
CONECT   44   45   46
CONECT   45   83
CONECT   46   47
CONECT   47   84
CONECT   48   49
CONECT   49   50   50   56
CONECT   50   51   85
CONECT   51   52   53   53
CONECT   52   86
CONECT   53   54   87
CONECT   54   55   56   56
CONECT   55   88
END

HMDB0040548
     RDKit          3D
Degalloyltheaflavonin
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.4231   -0.2827    3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.1349    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -0.8148    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.5339    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    1.3361    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.0409    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    2.2350    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    3.1436    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    3.2735    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    2.5766   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    3.5148   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    3.1472   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    4.5169   -0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    2.4011   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    3.3014   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.8165   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.5346   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -1.2504   -2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -0.9561   -3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.6735   -4.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.9309   -4.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.6389   -5.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.2168   -3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.1964   -4.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.5215   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.8429   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.8841   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    0.5454   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.0705   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    1.6903    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    1.8337    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    2.4746    2.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    2.6513    4.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.9800    2.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    2.8402    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    3.3382    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118    2.1870    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    2.0707   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    1.3257   -2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    0.4286   -2.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -1.2172   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -2.4984   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616   -2.8532    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -3.4598   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -4.7648   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -3.1563   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -4.1703   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -3.0386    0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -3.4074    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -4.7286    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -5.0877    3.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -6.4194    3.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -4.1421    4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -2.8137    3.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.7911    4.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -2.4692    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.6806   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    1.2194    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.6180    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    4.1265    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    3.1356    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.6919   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    3.1174   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    3.0838   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    5.0197   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.0278   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    3.5893    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -1.2528   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -0.4278   -5.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.4220   -6.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -1.3754   -3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.6821   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    1.4501    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    3.4858    4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    3.4696    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181    3.2929    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    3.1432   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    1.7257   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    2.0276   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.8887   -3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -0.4733   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222   -2.0930    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -4.9997    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -5.1069   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -5.4993    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -7.1600    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -4.4248    5.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -1.9852    5.7358 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  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
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 12 13  1  0
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 14 15  1  0
  3 16  2  0
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 16 48  1  0
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 55 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₃₂O₂₀

Average Molecular Weight

784.6273

Monoisotopic Molecular Weight

784.148693464

IUPAC Name

5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

143833-95-8

SMILES

OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2

InChI Key

KJHVUKFVUVEKRC-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
Flavonoid o-glycoside
Epigallocatechin
Flavonoid-3-o-glycoside
Catechin
Hydroxyflavonoid
3'-hydroxyflavonoid
Flavone
Flavan-3-ol
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Biphenol
Hexose monosaccharide
Biphenyl
O-glycosyl compound
Chromone
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Pyran
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040548)
Cytoplasm (HMDB: HMDB0040548)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040548)

Source

Exogenous

Food

Food (HMDB: HMDB0040548)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040548)

Not Available

Nutrient (HMDB: HMDB0040548)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.83 g/L	ALOGPS
logP	2	ALOGPS
logP	0.72	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	357.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.32 m³·mol⁻¹	ChemAxon
Polarizability	72.32 Å³	ChemAxon
Number of Rings	7	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]+	247.706	30932474
DeepCCS	[M-H]-	245.916	30932474
DeepCCS	[M-2H]-	279.948	30932474
DeepCCS	[M+Na]+	253.887	30932474
AllCCS	[M+H]+	263.7	32859911
AllCCS	[M+H-H2O]+	263.2	32859911
AllCCS	[M+NH4]+	264.2	32859911
AllCCS	[M+Na]+	264.3	32859911
AllCCS	[M-H]-	271.2	32859911
AllCCS	[M+Na-2H]-	275.1	32859911
AllCCS	[M+HCOO]-	279.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Degalloyltheaflavonin	OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O	7958.3	Standard polar	33892256
Degalloyltheaflavonin	OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O	5961.3	Standard non polar	33892256
Degalloyltheaflavonin	OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O	7672.8	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 - Degalloyltheaflavonin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	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 - Degalloyltheaflavonin 10V, Positive-QTOF	splash10-00y0-0600008900-ff5c06a609b3009fe65d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 20V, Positive-QTOF	splash10-059i-0900216200-14eb7b34aa15759ef724	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 40V, Positive-QTOF	splash10-06di-0900644300-6393d3db9df59a7930ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 10V, Negative-QTOF	splash10-0089-0300005900-74fdb6511e03bd8064a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 20V, Negative-QTOF	splash10-0l6r-1503209500-243c3629bb44511001db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 40V, Negative-QTOF	splash10-00b9-3902013000-67e430233a355c69a36b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 10V, Positive-QTOF	splash10-00di-0000009300-e6c77ede23e7d264d87c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 20V, Positive-QTOF	splash10-05fr-0300009100-71b5580d5020d0ed5f93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 40V, Positive-QTOF	splash10-05g4-9300205300-8fd8a30698c421407de9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 10V, Negative-QTOF	splash10-001i-0000001900-6b332e99ca86d9ba46cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 20V, Negative-QTOF	splash10-05ai-1200008900-325f0dfe45489cc0d80f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 40V, Negative-QTOF	splash10-0f7c-0300797000-a7dfd4de486ffefee0cb	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

FDB020323

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752851

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Degalloyltheaflavonin (HMDB0040548)

MOL for HMDB0040548 (Degalloyltheaflavonin)

3D MOL for HMDB0040548 (Degalloyltheaflavonin)

3D SDF for HMDB0040548 (Degalloyltheaflavonin)

3D-SDF for HMDB0040548 (Degalloyltheaflavonin)

PDB for HMDB0040548 (Degalloyltheaflavonin)

3D PDB for HMDB0040548 (Degalloyltheaflavonin)

SMILES for HMDB0040548 (Degalloyltheaflavonin)

INCHI for HMDB0040548 (Degalloyltheaflavonin)

Structure for HMDB0040548 (Degalloyltheaflavonin)

3D Structure for HMDB0040548 (Degalloyltheaflavonin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra