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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:44 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039245

Secondary Accession Numbers

HMDB39245

Metabolite Identification

Common Name

Castanin

Description

Castanin belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Castanin is found, on average, in the highest concentration within pomegranates (Punica granatum) and cloves (Syzygium aromaticum). This could make castanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Castanin.

Structure

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


  Mrv0541 02241220352D          

 56 62  0  0  0  0            999 V2000
    1.0962   -0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    0.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    1.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -2.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4918    2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5303    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3696   -3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -3.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
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 15 31  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 37  2  0  0  0  0
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 32 33  1  0  0  0  0
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 39 40  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0039245
     RDKit          3D
Castanin
 80 86  0  0  0  0  0  0  0  0999 V2000
   -3.6203   -0.7553   -4.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -0.9178   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -1.4665   -3.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.6569   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -0.3217   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.7247   -2.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.1439   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.3670    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -0.5505    0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -1.2543    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -2.1181   -0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.3551    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -2.5160    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4969   -3.9431    2.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9768    0.2856    1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5818    3.6300   -2.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6903    3.2102   -1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 42 74  1  0
 44 75  1  0
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 49 77  1  0
 52 78  1  0
 54 79  1  0
 56 80  1  0
M  END


  Mrv0541 02241220352D          

 56 62  0  0  0  0            999 V2000
    1.0962   -0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    0.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039245

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)31(49)53-4-11(37)28(54-32(6)50)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(33(51)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2

> <INCHI_KEY>
ULOZLJUAARUDHM-UHFFFAOYSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.5412

> <EXACT_MASS>
784.075922452

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.69719938253397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6173501493333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.7734947337868165

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.310111358124781

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3457255310122

> <JCHEM_POLAR_SURFACE_AREA>
388.4200000000001

> <JCHEM_REFRACTIVITY>
177.84360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039245
     RDKit          3D
Castanin
 80 86  0  0  0  0  0  0  0  0999 V2000
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 51 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 50  2  1  0
 33  8  1  0
 47 39  1  0
 55 48  1  0
 20 12  1  0
 29 21  1  0
 34 28  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
 13 63  1  0
 15 64  1  0
 17 65  1  0
 19 66  1  0
 23 67  1  0
 25 68  1  0
 27 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 40 73  1  0
 42 74  1  0
 44 75  1  0
 46 76  1  0
 49 77  1  0
 52 78  1  0
 54 79  1  0
 56 80  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  O   UNK     0       2.046  -1.650   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.310  -0.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.499   0.858   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.951   0.726   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.007   1.783   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.461   1.387   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.462  -1.914   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.858  -4.423   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.462  -3.499   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.782  -1.914   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.650   0.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.330  -0.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.858   0.593   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.122   2.047   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.462   3.367   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.122   3.631   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.329  -4.819   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.139  -3.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.687  -3.763   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.631  -4.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.046  -5.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.518  -6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.310  -7.856   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.650  -9.309   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.385   4.027   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.932   4.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.743   3.367   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.291   3.763   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.895   5.348   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.310   5.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.990   4.820   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.330   5.612   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.462   7.064   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.782   7.857   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.592   6.932   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.537   5.876   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.083   6.272   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.215   7.857   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.895   1.651   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.234   0.199   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.291  -0.858   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.291  -2.311   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.970  -2.839   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.914  -4.027   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.235   8.253   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.310   7.064   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.990   7.857   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.990   9.309   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.271   0.726   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.743  -0.726   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.800  -2.311   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.385  -2.311   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.819  -8.913   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.763  -7.724   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.423  -6.272   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.875  -6.404   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5                                                            
CONECT    7    8   12                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8                                                            
CONECT   10   11   43                                                       
CONECT   11   10   12   40                                                  
CONECT   12    7   11   13                                                  
CONECT   13    2   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   51                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21   55                                                  
CONECT   21    8   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   54                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   25   27   36                                                  
CONECT   27    5   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   46                                                  
CONECT   31   15   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   26   35   37                                                  
CONECT   37   29   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   11   39   41                                                  
CONECT   41   40   42   50                                                  
CONECT   42   19   41   43                                                  
CONECT   43   10   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   30   45   47                                                  
CONECT   47   33   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   41   49   51                                                  
CONECT   51   18   50   52                                                  
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   23   53   55                                                  
CONECT   55   20   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0039245
HETATM    1  O1  UNL     1      -3.620  -0.755  -4.863  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.107  -0.918  -3.737  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.811  -1.467  -3.714  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.069  -1.657  -2.503  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.656  -0.322  -1.988  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.070   0.725  -2.818  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.016  -0.144  -0.569  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.092   0.367   0.320  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.120  -0.551   0.572  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.216  -1.254   0.281  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.002  -2.118  -0.701  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.608  -1.355   0.747  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.984  -2.516   1.432  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.238  -2.740   1.952  1.00  0.00           C  
HETATM   15  O6  UNL     1       5.497  -3.943   2.619  1.00  0.00           O  
HETATM   16  C10 UNL     1       6.208  -1.793   1.813  1.00  0.00           C  
HETATM   17  O7  UNL     1       7.479  -2.002   2.334  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.918  -0.593   1.137  1.00  0.00           C  
HETATM   19  O8  UNL     1       6.977   0.286   1.073  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.682  -0.400   0.634  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.377   0.901  -0.075  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.970   1.189  -1.262  1.00  0.00           C  
HETATM   23  O9  UNL     1       6.145   0.647  -1.755  1.00  0.00           O  
HETATM   24  C15 UNL     1       4.410   2.112  -2.169  1.00  0.00           C  
HETATM   25  O10 UNL     1       4.993   2.431  -3.375  1.00  0.00           O  
HETATM   26  C16 UNL     1       3.228   2.709  -1.818  1.00  0.00           C  
HETATM   27  O11 UNL     1       2.582   3.630  -2.645  1.00  0.00           O  
HETATM   28  C17 UNL     1       2.670   2.390  -0.618  1.00  0.00           C  
HETATM   29  C18 UNL     1       3.160   1.532   0.316  1.00  0.00           C  
HETATM   30  C19 UNL     1       2.476   1.218   1.528  1.00  0.00           C  
HETATM   31  O12 UNL     1       2.616   0.563   2.622  1.00  0.00           O  
HETATM   32  O13 UNL     1       1.236   1.919   1.442  1.00  0.00           O  
HETATM   33  C20 UNL     1       0.700   1.580   0.040  1.00  0.00           C  
HETATM   34  C21 UNL     1       1.134   2.820  -0.535  1.00  0.00           C  
HETATM   35  O14 UNL     1       0.690   3.210  -1.745  1.00  0.00           O  
HETATM   36  O15 UNL     1      -1.654  -1.225  -0.066  1.00  0.00           O  
HETATM   37  C22 UNL     1      -2.018  -1.810   1.079  1.00  0.00           C  
HETATM   38  O16 UNL     1      -1.328  -2.790   1.619  1.00  0.00           O  
HETATM   39  C23 UNL     1      -3.207  -1.437   1.846  1.00  0.00           C  
HETATM   40  C24 UNL     1      -3.185  -1.704   3.196  1.00  0.00           C  
HETATM   41  C25 UNL     1      -4.281  -1.436   3.985  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.230  -1.715   5.345  1.00  0.00           O  
HETATM   43  C26 UNL     1      -5.396  -0.899   3.399  1.00  0.00           C  
HETATM   44  O18 UNL     1      -6.530  -0.614   4.170  1.00  0.00           O  
HETATM   45  C27 UNL     1      -5.442  -0.623   2.056  1.00  0.00           C  
HETATM   46  O19 UNL     1      -6.596  -0.089   1.517  1.00  0.00           O  
HETATM   47  C28 UNL     1      -4.369  -0.871   1.225  1.00  0.00           C  
HETATM   48  C29 UNL     1      -4.416  -0.500  -0.214  1.00  0.00           C  
HETATM   49  C30 UNL     1      -3.963  -1.212  -1.319  1.00  0.00           C  
HETATM   50  C31 UNL     1      -3.870  -0.524  -2.508  1.00  0.00           C  
HETATM   51  C32 UNL     1      -4.254   0.842  -2.596  1.00  0.00           C  
HETATM   52  O20 UNL     1      -4.173   1.528  -3.831  1.00  0.00           O  
HETATM   53  C33 UNL     1      -4.717   1.542  -1.501  1.00  0.00           C  
HETATM   54  O21 UNL     1      -5.085   2.876  -1.635  1.00  0.00           O  
HETATM   55  C34 UNL     1      -4.792   0.863  -0.307  1.00  0.00           C  
HETATM   56  O22 UNL     1      -5.251   1.627   0.749  1.00  0.00           O  
HETATM   57  H1  UNL     1      -0.135  -2.240  -2.739  1.00  0.00           H  
HETATM   58  H2  UNL     1      -1.679  -2.246  -1.826  1.00  0.00           H  
HETATM   59  H3  UNL     1       0.489  -0.284  -2.123  1.00  0.00           H  
HETATM   60  H4  UNL     1      -0.923   0.449  -3.759  1.00  0.00           H  
HETATM   61  H5  UNL     1      -1.755   0.722  -0.551  1.00  0.00           H  
HETATM   62  H6  UNL     1      -0.460   0.412   1.334  1.00  0.00           H  
HETATM   63  H7  UNL     1       3.300  -3.378   1.609  1.00  0.00           H  
HETATM   64  H8  UNL     1       6.365  -4.198   3.028  1.00  0.00           H  
HETATM   65  H9  UNL     1       7.801  -2.795   2.825  1.00  0.00           H  
HETATM   66  H10 UNL     1       7.871   0.131   1.452  1.00  0.00           H  
HETATM   67  H11 UNL     1       6.656  -0.048  -1.337  1.00  0.00           H  
HETATM   68  H12 UNL     1       5.862   1.986  -3.622  1.00  0.00           H  
HETATM   69  H13 UNL     1       2.960   3.888  -3.527  1.00  0.00           H  
HETATM   70  H14 UNL     1       1.628   0.971  -0.551  1.00  0.00           H  
HETATM   71  H15 UNL     1       1.179   3.670   0.141  1.00  0.00           H  
HETATM   72  H16 UNL     1       0.418   4.165  -1.790  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.311  -2.134   3.691  1.00  0.00           H  
HETATM   74  H18 UNL     1      -3.400  -2.110   5.748  1.00  0.00           H  
HETATM   75  H19 UNL     1      -6.513  -0.811   5.161  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.431   0.133   1.996  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.824  -2.350  -1.262  1.00  0.00           H  
HETATM   78  H22 UNL     1      -4.457   2.486  -3.829  1.00  0.00           H  
HETATM   79  H23 UNL     1      -5.426   3.498  -0.969  1.00  0.00           H  
HETATM   80  H24 UNL     1      -5.515   2.553   0.721  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   50
CONECT    3    4
CONECT    4    5   57   58
CONECT    5    6    7   59
CONECT    6   60
CONECT    7    8   36   61
CONECT    8    9   33   62
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   20
CONECT   13   14   63
CONECT   14   15   16   16
CONECT   15   64
CONECT   16   17   18
CONECT   17   65
CONECT   18   19   20   20
CONECT   19   66
CONECT   20   21
CONECT   21   22   22   29
CONECT   22   23   24
CONECT   23   67
CONECT   24   25   26   26
CONECT   25   68
CONECT   26   27   28
CONECT   27   69
CONECT   28   29   29   34
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   70
CONECT   34   35   71
CONECT   35   72
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   47
CONECT   40   41   73
CONECT   41   42   43   43
CONECT   42   74
CONECT   43   44   45
CONECT   44   75
CONECT   45   46   47   47
CONECT   46   76
CONECT   47   48
CONECT   48   49   49   55
CONECT   49   50   77
CONECT   50   51   51
CONECT   51   52   53
CONECT   52   78
CONECT   53   54   55   55
CONECT   54   79
CONECT   55   56
CONECT   56   80
END

HMDB0039245
     RDKit          3D
Castanin
 80 86  0  0  0  0  0  0  0  0999 V2000
   -3.6203   -0.7553   -4.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -0.9178   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -1.4665   -3.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.6569   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -0.3217   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.7247   -2.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.1439   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.3670    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -0.5505    0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -1.2543    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -2.1181   -0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.3551    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -2.5160    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -2.7397    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -3.9431    2.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -1.7928    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789   -2.0022    2.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182   -0.5928    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768    0.2856    1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.4005    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.9006   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    1.1885   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449    0.6473   -1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    2.1118   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    2.4314   -3.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    2.7093   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    3.6300   -2.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    2.3901   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.5321    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    1.2184    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    0.5625    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.9188    1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.5803    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.8205   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    3.2102   -1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -1.2254   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -1.8102    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -2.7905    1.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -1.4366    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -1.7043    3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.4364    3.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -1.7153    5.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.8985    3.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5295   -0.6139    4.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425   -0.6230    2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956   -0.0888    1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -0.8710    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -0.5002   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -1.2122   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704   -0.5243   -2.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538    0.8422   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    1.5281   -3.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.5420   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    2.8763   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    0.8630   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512    1.6273    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -2.2396   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -2.2460   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -0.2843   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.4493   -3.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    0.7216   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.4122    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -3.3784    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647   -4.1978    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008   -2.7949    2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708    0.1307    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -0.0479   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.9859   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    3.8876   -3.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    0.9708   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    3.6704    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    4.1649   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -2.1342    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.1097    5.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -0.8105    5.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308    0.1331    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -2.3503   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    2.4860   -3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    3.4977   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    2.5529    0.7210 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
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 22 23  1  0
 22 24  1  0
 24 25  1  0
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 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
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 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
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 50  2  1  0
 33  8  1  0
 47 39  1  0
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 20 12  1  0
 29 21  1  0
 34 28  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
 13 63  1  0
 15 64  1  0
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 19 66  1  0
 23 67  1  0
 25 68  1  0
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 33 70  1  0
 34 71  1  0
 35 72  1  0
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 42 74  1  0
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 46 76  1  0
 49 77  1  0
 52 78  1  0
 54 79  1  0
 56 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-BDBP	HMDB
2-BDBP-BF4	HMDB
2-benzylamino-4-Methyl-7-diethylaminobenzopyrylium	HMDB
5-Desgalloylstachyurin	HMDB
Tomentosin?	HMDB

Chemical Formula

C₃₄H₂₄O₂₂

Average Molecular Weight

784.5412

Monoisotopic Molecular Weight

784.075922452

IUPAC Name

14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione

Traditional Name

CAS Registry Number

115406-24-1

SMILES

OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1O

InChI Identifier

InChI=1S/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)31(49)53-4-11(37)28(54-32(6)50)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(33(51)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2

InChI Key

ULOZLJUAARUDHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Macrolide
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	4.68 g/L	ALOGPS
logP	2.22	ALOGPS
logP	1.62	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	388.42 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	177.84 m³·mol⁻¹	ChemAxon
Polarizability	69.7 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]+	242.245	30932474
DeepCCS	[M-H]-	240.325	30932474
DeepCCS	[M-2H]-	274.147	30932474
DeepCCS	[M+Na]+	248.154	30932474
AllCCS	[M+H]+	255.0	32859911
AllCCS	[M+H-H2O]+	254.6	32859911
AllCCS	[M+NH4]+	255.3	32859911
AllCCS	[M+Na]+	255.4	32859911
AllCCS	[M-H]-	261.1	32859911
AllCCS	[M+Na-2H]-	264.1	32859911
AllCCS	[M+HCOO]-	267.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.83 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9449 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	231.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1815.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	40.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	89.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	782.6 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	630.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1384.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	781.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	171.7 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	1889.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	894.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.7 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	1007.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Castanin	OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1O	8402.5	Standard polar	33892256
Castanin	OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1O	5566.8	Standard non polar	33892256
Castanin	OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1O	7228.1	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 - Castanin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castanin GC-MS (TBDMS_1_11) - 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 - Castanin 10V, Positive-QTOF	splash10-00kr-0006300900-bcaf303eda6d7028b058	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 20V, Positive-QTOF	splash10-0690-0024000900-39c6685e8de10c38c7e3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 40V, Positive-QTOF	splash10-004j-0296500000-560fcabc46286f6a2f2e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 10V, Negative-QTOF	splash10-001l-0008100900-a9bd5da7929362553a7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 20V, Negative-QTOF	splash10-00l6-0006201900-8ee9ef5ac19096edbc94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 40V, Negative-QTOF	splash10-0096-8967101400-a51f593fc900bd051a6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 10V, Negative-QTOF	splash10-001i-0000000900-715adbe5e45dda954215	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 20V, Negative-QTOF	splash10-001i-0003000900-7bfa4938d2b9c607d2fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 40V, Negative-QTOF	splash10-001v-0009000100-1626469b2eaa0e1efeda	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 10V, Positive-QTOF	splash10-000i-0001000900-06866ce5f3a8969b9c73	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 20V, Positive-QTOF	splash10-000i-0003000900-43a6f96a17e93e839efa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castanin 40V, Positive-QTOF	splash10-00gi-0009000100-16135e36c5bda32edf4f	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

FDB002535

KNApSAcK ID

Not Available

Chemspider ID

35014767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875421

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Castanin → (10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl)oxidanesulfonic acid	details
Castanin → (14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid	details

Showing metabocard for Castanin (HMDB0039245)

MOL for HMDB0039245 (Castanin)

3D MOL for HMDB0039245 (Castanin)

3D SDF for HMDB0039245 (Castanin)

3D-SDF for HMDB0039245 (Castanin)

PDB for HMDB0039245 (Castanin)

3D PDB for HMDB0039245 (Castanin)

SMILES for HMDB0039245 (Castanin)

INCHI for HMDB0039245 (Castanin)

Structure for HMDB0039245 (Castanin)

3D Structure for HMDB0039245 (Castanin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions