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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:33:34 UTC

Update Date

2021-09-26 23:03:06 UTC

HMDB ID

HMDB0251228

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dieckol

Description

dieckol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). dieckol is an extremely weak basic (essentially neutral) compound (based on its pKa). A phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dieckol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dieckol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171516392D          

 54 61  0  0  0  0            999 V2000
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   -3.7125    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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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 27 44  1  0  0  0  0
 33 44  2  0  0  0  0
 25 45  1  0  0  0  0
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 21 46  1  0  0  0  0
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 19 48  2  0  0  0  0
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  9 53  1  0  0  0  0
 15 53  2  0  0  0  0
  7 54  2  0  0  0  0
  2 54  1  0  0  0  0
M  END

HMDB0251228
     RDKit          3D
Dieckol
 76 83  0  0  0  0  0  0  0  0999 V2000
    8.9499   -2.6980   -1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.8462   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299   -2.1348    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501   -1.2954    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450   -1.6409    2.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9919   -0.1439    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4397    1.3606    0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    1.6146   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    2.3440   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    2.8388   -1.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    2.5587   -2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    2.0546   -2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.2883   -3.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3985    1.1159   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6309   -0.1301    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0128   -1.1560    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6458    1.6013    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9072    0.9599   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4384   -3.9950    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1783   -4.0672   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6470   -3.0637   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1238   -0.4433   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 73  1  0
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 51 75  1  0
 54 76  1  0
M  END


  Mrv1533004171516392D          

 54 61  0  0  0  0            999 V2000
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0251228

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C=C(OC4=C(O)C=C(OC5=C(O)C=C(O)C6=C5OC5=C(O)C=C(O)C=C5O6)C=C4O)C=C2O3)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H

> <INCHI_KEY>
DRZQFGYIIYNNEC-UHFFFAOYSA-N

> <FORMULA>
C36H22O18

> <MOLECULAR_WEIGHT>
742.554

> <EXACT_MASS>
742.080613868

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
69.20965626552155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.189545926666666

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.291357053121679

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.246563571880296

> <JCHEM_PKA_STRONGEST_BASIC>
-6.041998331897141

> <JCHEM_POLAR_SURFACE_AREA>
287.14

> <JCHEM_REFRACTIVITY>
179.41749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251228
     RDKit          3D
Dieckol
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      30.675  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      33.342  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      33.342  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      36.009  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      38.677  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      38.677  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      38.677  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.010  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.010  -9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      41.344 -10.010   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      38.677 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.343  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      36.009 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      36.009  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   53                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   53                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   48                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   27   33                                                  
CONECT   45   25   46                                                       
CONECT   46   45   21   47                                                  
CONECT   47   46                                                            
CONECT   48   19   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   17   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52    9   15                                                  
CONECT   54    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

COMPND    HMDB0251228
HETATM    1  O1  UNL     1       8.950  -2.698  -1.664  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.965  -1.846  -0.568  1.00  0.00           C  
HETATM    3  C2  UNL     1       9.730  -2.135   0.541  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.750  -1.295   1.633  1.00  0.00           C  
HETATM    5  O2  UNL     1      10.545  -1.641   2.727  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.992  -0.144   1.619  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.211   0.182   0.528  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.440   1.361   0.522  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.684   1.615  -0.615  1.00  0.00           C  
HETATM   10  C7  UNL     1       7.195   2.344  -1.683  1.00  0.00           C  
HETATM   11  O4  UNL     1       8.477   2.839  -1.643  1.00  0.00           O  
HETATM   12  C8  UNL     1       6.381   2.559  -2.787  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.097   2.055  -2.811  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.310   2.288  -3.931  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.568   1.323  -1.753  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.399   1.116  -0.650  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.923   0.393   0.434  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.631  -0.130   0.443  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.137  -0.851   1.507  1.00  0.00           C  
HETATM   20  O7  UNL     1       3.915  -1.088   2.627  1.00  0.00           O  
HETATM   21  C14 UNL     1       1.845  -1.360   1.489  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.013  -1.156   0.391  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.271  -1.657   0.361  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.414  -1.044   0.788  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.156  -0.273  -0.077  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.757  -0.101  -1.405  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.323   0.352   0.365  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.778   0.228   1.658  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.937   0.839   2.123  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.646   1.601   1.201  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.377   2.942   1.042  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.378   3.482   1.837  1.00  0.00           O  
HETATM   33  C22 UNL     1      -6.092   3.655   0.129  1.00  0.00           C  
HETATM   34  C23 UNL     1      -7.071   3.063  -0.631  1.00  0.00           C  
HETATM   35  O12 UNL     1      -7.799   3.807  -1.566  1.00  0.00           O  
HETATM   36  C24 UNL     1      -7.346   1.725  -0.478  1.00  0.00           C  
HETATM   37  C25 UNL     1      -6.634   0.994   0.438  1.00  0.00           C  
HETATM   38  O13 UNL     1      -6.857  -0.358   0.645  1.00  0.00           O  
HETATM   39  C26 UNL     1      -7.840  -0.993  -0.104  1.00  0.00           C  
HETATM   40  C27 UNL     1      -8.042  -2.326   0.118  1.00  0.00           C  
HETATM   41  O14 UNL     1      -7.275  -3.008   1.071  1.00  0.00           O  
HETATM   42  C28 UNL     1      -9.008  -3.001  -0.603  1.00  0.00           C  
HETATM   43  C29 UNL     1      -9.752  -2.303  -1.539  1.00  0.00           C  
HETATM   44  O15 UNL     1     -10.719  -3.027  -2.246  1.00  0.00           O  
HETATM   45  C30 UNL     1      -9.531  -0.959  -1.747  1.00  0.00           C  
HETATM   46  C31 UNL     1      -8.562  -0.254  -1.032  1.00  0.00           C  
HETATM   47  O16 UNL     1      -8.344   1.099  -1.245  1.00  0.00           O  
HETATM   48  C32 UNL     1      -3.045  -0.543   2.534  1.00  0.00           C  
HETATM   49  C33 UNL     1      -1.884  -1.158   2.079  1.00  0.00           C  
HETATM   50  O17 UNL     1      -1.150  -1.933   2.965  1.00  0.00           O  
HETATM   51  C34 UNL     1       1.540  -0.432  -0.653  1.00  0.00           C  
HETATM   52  C35 UNL     1       2.831   0.089  -0.659  1.00  0.00           C  
HETATM   53  O18 UNL     1       3.297   0.814  -1.755  1.00  0.00           O  
HETATM   54  C36 UNL     1       8.221  -0.687  -0.543  1.00  0.00           C  
HETATM   55  H1  UNL     1       8.275  -3.471  -1.748  1.00  0.00           H  
HETATM   56  H2  UNL     1      10.307  -3.046   0.508  1.00  0.00           H  
HETATM   57  H3  UNL     1      11.093  -2.478   2.732  1.00  0.00           H  
HETATM   58  H4  UNL     1       9.025   0.503   2.494  1.00  0.00           H  
HETATM   59  H5  UNL     1       9.046   2.672  -0.838  1.00  0.00           H  
HETATM   60  H6  UNL     1       6.792   3.128  -3.611  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.371   1.961  -4.033  1.00  0.00           H  
HETATM   62  H8  UNL     1       4.862  -0.724   2.660  1.00  0.00           H  
HETATM   63  H9  UNL     1       1.488  -1.928   2.344  1.00  0.00           H  
HETATM   64  H10 UNL     1      -2.309   0.467  -2.027  1.00  0.00           H  
HETATM   65  H11 UNL     1      -3.907   0.960  -0.315  1.00  0.00           H  
HETATM   66  H12 UNL     1      -4.100   4.453   1.801  1.00  0.00           H  
HETATM   67  H13 UNL     1      -5.873   4.719   0.006  1.00  0.00           H  
HETATM   68  H14 UNL     1      -8.515   3.419  -2.136  1.00  0.00           H  
HETATM   69  H15 UNL     1      -7.438  -3.995   1.222  1.00  0.00           H  
HETATM   70  H16 UNL     1      -9.178  -4.067  -0.433  1.00  0.00           H  
HETATM   71  H17 UNL     1     -11.647  -3.064  -1.841  1.00  0.00           H  
HETATM   72  H18 UNL     1     -10.124  -0.443  -2.480  1.00  0.00           H  
HETATM   73  H19 UNL     1      -3.371  -0.670   3.578  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.415  -2.074   3.926  1.00  0.00           H  
HETATM   75  H21 UNL     1       0.945  -0.238  -1.544  1.00  0.00           H  
HETATM   76  H22 UNL     1       7.617  -0.450  -1.408  1.00  0.00           H  
CONECT    1    2   55
CONECT    2    3    3   54
CONECT    3    4   56
CONECT    4    5    6    6
CONECT    5   57
CONECT    6    7   58
CONECT    7    8   54   54
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   59
CONECT   12   13   13   60
CONECT   13   14   15
CONECT   14   61
CONECT   15   16   16   53
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   52
CONECT   19   20   21
CONECT   20   62
CONECT   21   22   22   63
CONECT   22   23   51
CONECT   23   24
CONECT   24   25   25   49
CONECT   25   26   27
CONECT   26   64
CONECT   27   28   28   65
CONECT   28   29   48
CONECT   29   30
CONECT   30   31   31   37
CONECT   31   32   33
CONECT   32   66
CONECT   33   34   34   67
CONECT   34   35   36
CONECT   35   68
CONECT   36   37   37   47
CONECT   37   38
CONECT   38   39
CONECT   39   40   40   46
CONECT   40   41   42
CONECT   41   69
CONECT   42   43   43   70
CONECT   43   44   45
CONECT   44   71
CONECT   45   46   46   72
CONECT   46   47
CONECT   48   49   49   73
CONECT   49   50
CONECT   50   74
CONECT   51   52   52   75
CONECT   52   53
CONECT   54   76
END

HMDB0251228
     RDKit          3D
Dieckol
 76 83  0  0  0  0  0  0  0  0999 V2000
    8.9499   -2.6980   -1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.8462   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299   -2.1348    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501   -1.2954    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450   -1.6409    2.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9919   -0.1439    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113    0.1825    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.3606    0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    1.6146   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    2.3440   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    2.8388   -1.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    2.5587   -2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    2.0546   -2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.2883   -3.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    1.3233   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    1.1159   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.3932    0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -0.1301    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -0.8505    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -1.0879    2.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.3603    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.1560    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.6566    0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.0442    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.2725   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -0.1010   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.3518    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    0.2280    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    0.8395    2.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    1.6013    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    2.9419    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    3.4817    1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    3.6548    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    3.0634   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7991    3.8072   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3458    1.7252   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    0.9938    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575   -0.3577    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8401   -0.9933   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421   -2.3260    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749   -3.0077    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0080   -3.0007   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7518   -2.3034   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7193   -3.0270   -2.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5313   -0.9592   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5617   -0.2545   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3440    1.0986   -1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.5425    2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -1.1581    2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -1.9331    2.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -0.4318   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.0893   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    0.8141   -1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -0.6868   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.4705   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070   -3.0461    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934   -2.4775    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253    0.5028    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461    2.6724   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    3.1277   -3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    1.9611   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -0.7237    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -1.9275    2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.4667   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    0.9599   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    4.4532    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734    4.7191    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5149    3.4190   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4384   -3.9950    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1783   -4.0672   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6470   -3.0637   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1238   -0.4433   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.6699    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -2.0744    3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.2381   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170   -0.4501   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
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 33 34  2  0
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 22 51  1  0
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  7 54  2  0
 54  2  1  0
 16  9  1  0
 52 18  1  0
 53 15  1  0
 49 24  1  0
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  1 55  1  0
  3 56  1  0
  5 57  1  0
  6 58  1  0
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 44 71  1  0
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 48 73  1  0
 50 74  1  0
 51 75  1  0
 54 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[4-[[6-(3,5-Dihydroxyphenoxy)-4,7,9-trihydroxydibenzo[b,e][1,4]dioxin-2-yl]oxy]-3,5-dihydroxyphenoxy]-dibenzo[b,e][1,4]dioxin-1,3,6,8-tetrol	ChEBI

Chemical Formula

C₃₆H₂₂O₁₈

Average Molecular Weight

742.554

Monoisotopic Molecular Weight

742.080613868

IUPAC Name

4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol

Traditional Name

4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol

CAS Registry Number

Not Available

SMILES

OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C=C(OC4=C(O)C=C(OC5=C(O)C=C(O)C6=C5OC5=C(O)C=C(O)C=C5O6)C=C4O)C=C2O3)=CC(O)=C1

InChI Identifier

InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H

InChI Key

DRZQFGYIIYNNEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Dibenzo-p-dioxin
Diaryl ether
Phenoxy compound
Phenol ether
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:65769 )
oxacycle (CHEBI:65769 )
phlorotannin (CHEBI:65769 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.78	ALOGPS
logP	5.19	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.25	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	287.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.42 m³·mol⁻¹	ChemAxon
Polarizability	69.21 Å³	ChemAxon
Number of Rings	8	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]+	260.382	30932474
DeepCCS	[M-H]-	258.641	30932474
DeepCCS	[M-2H]-	292.675	30932474
DeepCCS	[M+Na]+	266.606	30932474
AllCCS	[M+H]+	245.8	32859911
AllCCS	[M+H-H2O]+	245.6	32859911
AllCCS	[M+NH4]+	245.9	32859911
AllCCS	[M+Na]+	246.0	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	151.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.3516 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	936.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	152.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	77.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	115.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	584.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	498.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1548.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	644.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	138.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1156.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	988.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1199.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	978.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dieckol	OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C=C(OC4=C(O)C=C(OC5=C(O)C=C(O)C6=C5OC5=C(O)C=C(O)C=C5O6)C=C4O)C=C2O3)=CC(O)=C1	11084.7	Standard polar	33892256
Dieckol	OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C=C(OC4=C(O)C=C(OC5=C(O)C=C(O)C6=C5OC5=C(O)C=C(O)C=C5O6)C=C4O)C=C2O3)=CC(O)=C1	5076.7	Standard non polar	33892256
Dieckol	OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C=C(OC4=C(O)C=C(OC5=C(O)C=C(O)C6=C5OC5=C(O)C=C(O)C=C5O6)C=C4O)C=C2O3)=CC(O)=C1	7170.0	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 - Dieckol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dieckol GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	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 - Dieckol 10V, Positive-QTOF	splash10-0006-0000000900-ee33cb05657ce7e3df1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dieckol 20V, Positive-QTOF	splash10-0006-0012000900-e0ddfd7dfb2e4ebc8f1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dieckol 40V, Positive-QTOF	splash10-014i-9243005500-8c43521cfd69cd701230	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dieckol 10V, Negative-QTOF	splash10-0006-0000000900-3e720820c0423107b5ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dieckol 20V, Negative-QTOF	splash10-0007-1200008900-68bd78318e725e5a8b91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dieckol 40V, Negative-QTOF	splash10-052g-4222109000-635e9e91f0d1bd713dc7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dieckol

METLIN ID

Not Available

PubChem Compound

3008868

PDB ID

Not Available

ChEBI ID

65769

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dieckol (HMDB0251228)

MOL for HMDB0251228 (Dieckol)

3D MOL for HMDB0251228 (Dieckol)

3D SDF for HMDB0251228 (Dieckol)

3D-SDF for HMDB0251228 (Dieckol)

PDB for HMDB0251228 (Dieckol)

3D PDB for HMDB0251228 (Dieckol)

SMILES for HMDB0251228 (Dieckol)

INCHI for HMDB0251228 (Dieckol)

Structure for HMDB0251228 (Dieckol)

3D Structure for HMDB0251228 (Dieckol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra