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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-01-22 21:51:40 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005795

Secondary Accession Numbers

HMDB05795

Metabolite Identification

Common Name

Punicalagin

Description

Punicalagin is the major tannin component of Terminalia catappa and have been characterized to possess antioxidative and anti-genotoxic activities. T. catappa has been a popular folk medicine for preventing hepatoma and treating hepatitis in Taiwan; the leaves contain many hydrolyzable tannins. Although the leaves of T. catappa have been claimed to be effective in preventing hepatoma, the mechanism of its chemopreventive effect remains to be elucidated, and their effects on reactive oxygen species (ROS) mediated carcinogenesis are still unclear. (PMID: 16242868 ).

Structure

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

HMDB05795.mol
  Mrv0541 02231220292D          

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M  END

HMDB0005795
     RDKit          3D
Punicalagin
106115  0  0  0  0  0  0  0  0999 V2000
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M  END

HMDB05795.mol
  Mrv0541 02231220292D          

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M  END
> <DATABASE_ID>
HMDB0005795

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(O)C(O)=C(O)C=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H28O30/c49-5-16-40(76-46(70)20-7(1-11(50)30(58)34(20)62)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)9-3-13(52)28(56)32(60)18(9)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)19-10(45(69)75-39)4-14(53)29(57)33(19)61/h1-5,15-16,39-40,50-66H,6H2

> <INCHI_KEY>
BFMMRDUWGRKGNX-UHFFFAOYSA-N

> <FORMULA>
C48H28O30

> <MOLECULAR_WEIGHT>
1084.7179

> <EXACT_MASS>
1084.066539556

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
94.95836910388826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.957916027666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.798643763849043

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.118596608894289

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35233857821211

> <JCHEM_POLAR_SURFACE_AREA>
518.7800000000002

> <JCHEM_REFRACTIVITY>
248.24660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005795
     RDKit          3D
Punicalagin
106115  0  0  0  0  0  0  0  0999 V2000
    0.0448    1.4019   -2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.7421   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.8585   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.5508   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    1.8845   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    3.1333    0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    0.9213    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.2855    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    0.5793    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424    0.9842    4.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -0.5227    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -1.2070    3.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -0.9349    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -2.0395    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3612   -0.8251   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7223    0.2235   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1250   -1.5826    2.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -3.1493    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -3.9891    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -5.3309    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -6.1597    1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -5.8759    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -7.2235    0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -5.0773    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0529   -2.8980    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB05795.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.799   4.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.799   2.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.467   1.734   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.135   2.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.135   4.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.467   4.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.802   4.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.464   4.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.132   4.816   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.132   6.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.464   7.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.802   6.352   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.467   6.357   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0     -13.132   4.816   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -13.132   1.734   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.171   7.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.464   8.658   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.805   4.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.483   4.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.483   6.352   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.805   7.112   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.464   2.504   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.132   1.729   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.799   2.504   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.462   1.734   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.129   2.504   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.129   4.051   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.150   7.122   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.802   1.734   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.462   0.193   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.203   4.827   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.203   1.734   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.541   4.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.868   4.827   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.868   6.363   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.541   7.122   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.203   6.363   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.332   7.904   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.201   7.133   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.547   8.664   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.312   2.729   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.644   3.500   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.082   1.397   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.135   0.963   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.467   0.193   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.364  -0.369   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.272  -1.461   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.082  -0.144   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.750  -0.915   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.750  -2.456   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.415  -0.915   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.094  -2.424   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.560   0.112   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.902   1.525   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.096   0.273   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.714  -3.832   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.569  -4.859   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.052  -4.602   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.421  -6.009   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.325  -7.256   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.861  -7.101   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.487  -5.694   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.583  -4.447   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.890  -6.170   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.699  -8.664   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.765  -8.348   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       8.728  -3.414   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.873  -4.447   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.339  -3.976   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.666  -2.467   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.521  -1.434   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.054  -1.910   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.428  -0.498   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       9.573   0.530   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      13.132  -1.991   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.484  -5.009   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.301  -5.956   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       7.379   1.959   0.000  0.00  0.00           O+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   13                                                  
CONECT    7    5    8   12                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11    7   16                                                  
CONECT   13    6                                                            
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16   12                                                            
CONECT   17   11                                                            
CONECT   18    9   19   24                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   10                                                       
CONECT   22    8   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   19   31                                                  
CONECT   28   20                                                            
CONECT   29   22                                                            
CONECT   30   25                                                            
CONECT   31   27   33   37                                                  
CONECT   32   26                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   31   38                                                  
CONECT   38   37                                                            
CONECT   39   35                                                            
CONECT   40   36                                                            
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   48                                                       
CONECT   44    4   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   49                                                       
CONECT   48   43   49   51                                                  
CONECT   49   48   50   47                                                  
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51   56                                                       
CONECT   53   51   54   55                                                  
CONECT   54   53   78                                                       
CONECT   55   53   73                                                       
CONECT   56   52   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   58   67                                                  
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   61                                                            
CONECT   67   63   68   72                                                  
CONECT   68   67   69   77                                                  
CONECT   69   68   70   76                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   67   73                                                  
CONECT   73   55   74   72                                                  
CONECT   74   73                                                            
CONECT   75   70                                                            
CONECT   76   69                                                            
CONECT   77   68                                                            
CONECT   78   54                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  174    0
END

COMPND    HMDB0005795
HETATM    1  O1  UNL     1       0.045   1.402  -2.589  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.176   1.742  -2.230  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.144   0.859  -1.607  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.358   1.551  -1.401  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.963   1.884  -0.227  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.894   3.133   0.205  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.692   0.921   0.577  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.842   1.285   1.929  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.633   0.579   2.802  1.00  0.00           C  
HETATM   10  O4  UNL     1       5.742   0.984   4.123  1.00  0.00           O  
HETATM   11  C7  UNL     1       6.308  -0.523   2.352  1.00  0.00           C  
HETATM   12  O5  UNL     1       7.107  -1.207   3.288  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.206  -0.935   1.053  1.00  0.00           C  
HETATM   14  O6  UNL     1       6.926  -2.039   0.706  1.00  0.00           O  
HETATM   15  C9  UNL     1       5.379  -0.203   0.148  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.361  -0.825  -1.182  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.627  -0.765  -1.807  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.804  -1.252  -3.075  1.00  0.00           C  
HETATM   19  O7  UNL     1       8.069  -1.187  -3.692  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.740  -1.795  -3.716  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.861  -2.302  -5.008  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.477  -1.887  -3.154  1.00  0.00           C  
HETATM   23  O9  UNL     1       3.448  -2.457  -3.882  1.00  0.00           O  
HETATM   24  C15 UNL     1       4.275  -1.395  -1.852  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.979  -1.705  -1.292  1.00  0.00           C  
HETATM   26  O10 UNL     1       2.389  -2.778  -1.797  1.00  0.00           O  
HETATM   27  O11 UNL     1       2.234  -1.112  -0.335  1.00  0.00           O  
HETATM   28  C17 UNL     1       1.722   0.224  -0.302  1.00  0.00           C  
HETATM   29  C18 UNL     1       0.259   0.249   0.026  1.00  0.00           C  
HETATM   30  O12 UNL     1       0.114  -0.543   1.182  1.00  0.00           O  
HETATM   31  C19 UNL     1       0.469  -1.750   1.651  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.125  -1.583   2.801  1.00  0.00           O  
HETATM   33  C20 UNL     1       0.335  -3.149   1.260  1.00  0.00           C  
HETATM   34  C21 UNL     1       1.410  -3.989   1.484  1.00  0.00           C  
HETATM   35  C22 UNL     1       1.370  -5.331   1.177  1.00  0.00           C  
HETATM   36  O14 UNL     1       2.469  -6.160   1.411  1.00  0.00           O  
HETATM   37  C23 UNL     1       0.244  -5.876   0.635  1.00  0.00           C  
HETATM   38  O15 UNL     1       0.184  -7.223   0.319  1.00  0.00           O  
HETATM   39  C24 UNL     1      -0.826  -5.077   0.405  1.00  0.00           C  
HETATM   40  O16 UNL     1      -1.974  -5.642  -0.136  1.00  0.00           O  
HETATM   41  C25 UNL     1      -0.849  -3.734   0.684  1.00  0.00           C  
HETATM   42  C26 UNL     1      -2.053  -2.898   0.306  1.00  0.00           C  
HETATM   43  C27 UNL     1      -2.131  -2.929  -1.106  1.00  0.00           C  
HETATM   44  O17 UNL     1      -1.493  -3.933  -1.849  1.00  0.00           O  
HETATM   45  C28 UNL     1      -2.799  -2.024  -1.857  1.00  0.00           C  
HETATM   46  O18 UNL     1      -2.884  -2.053  -3.236  1.00  0.00           O  
HETATM   47  C29 UNL     1      -3.434  -1.006  -1.164  1.00  0.00           C  
HETATM   48  O19 UNL     1      -4.013  -0.078  -1.873  1.00  0.00           O  
HETATM   49  C30 UNL     1      -4.558   0.938  -1.306  1.00  0.00           C  
HETATM   50  O20 UNL     1      -5.105   1.795  -2.108  1.00  0.00           O  
HETATM   51  C31 UNL     1      -4.616   1.188   0.051  1.00  0.00           C  
HETATM   52  C32 UNL     1      -5.169   2.251   0.735  1.00  0.00           C  
HETATM   53  C33 UNL     1      -5.192   2.294   2.132  1.00  0.00           C  
HETATM   54  O21 UNL     1      -5.737   3.275   2.923  1.00  0.00           O  
HETATM   55  C34 UNL     1      -4.627   1.273   2.845  1.00  0.00           C  
HETATM   56  O22 UNL     1      -4.590   1.180   4.236  1.00  0.00           O  
HETATM   57  C35 UNL     1      -4.019   0.201   2.202  1.00  0.00           C  
HETATM   58  O23 UNL     1      -3.441  -0.719   2.917  1.00  0.00           O  
HETATM   59  C36 UNL     1      -2.835  -1.681   2.341  1.00  0.00           C  
HETATM   60  O24 UNL     1      -2.269  -2.553   3.174  1.00  0.00           O  
HETATM   61  C37 UNL     1      -2.719  -1.901   0.976  1.00  0.00           C  
HETATM   62  C38 UNL     1      -3.425  -0.920   0.200  1.00  0.00           C  
HETATM   63  C39 UNL     1      -4.013   0.162   0.829  1.00  0.00           C  
HETATM   64  C40 UNL     1      -5.323   3.721   0.308  1.00  0.00           C  
HETATM   65  C41 UNL     1      -4.301   4.452  -0.367  1.00  0.00           C  
HETATM   66  C42 UNL     1      -4.663   5.784  -0.646  1.00  0.00           C  
HETATM   67  C43 UNL     1      -5.868   6.351  -0.313  1.00  0.00           C  
HETATM   68  O25 UNL     1      -6.075   7.691  -0.660  1.00  0.00           O  
HETATM   69  C44 UNL     1      -6.793   5.578   0.337  1.00  0.00           C  
HETATM   70  O26 UNL     1      -8.011   6.145   0.677  1.00  0.00           O  
HETATM   71  C45 UNL     1      -6.536   4.249   0.658  1.00  0.00           C  
HETATM   72  O27 UNL     1      -7.500   3.500   1.313  1.00  0.00           O  
HETATM   73  C46 UNL     1      -2.980   3.972  -0.755  1.00  0.00           C  
HETATM   74  O28 UNL     1      -2.772   4.332  -2.021  1.00  0.00           O  
HETATM   75  O29 UNL     1      -1.970   3.304  -0.199  1.00  0.00           O  
HETATM   76  C47 UNL     1      -1.504   2.075   0.130  1.00  0.00           C  
HETATM   77  C48 UNL     1      -0.091   1.738   0.363  1.00  0.00           C  
HETATM   78  O30 UNL     1       0.260   1.814   1.743  1.00  0.00           O  
HETATM   79  H1  UNL     1       1.373   2.814  -2.439  1.00  0.00           H  
HETATM   80  H2  UNL     1       2.310   0.038  -2.388  1.00  0.00           H  
HETATM   81  H3  UNL     1       4.308   2.166   2.308  1.00  0.00           H  
HETATM   82  H4  UNL     1       6.308   0.500   4.800  1.00  0.00           H  
HETATM   83  H5  UNL     1       7.619  -2.024   2.998  1.00  0.00           H  
HETATM   84  H6  UNL     1       6.993  -2.507  -0.167  1.00  0.00           H  
HETATM   85  H7  UNL     1       7.509  -0.377  -1.327  1.00  0.00           H  
HETATM   86  H8  UNL     1       8.249  -1.519  -4.590  1.00  0.00           H  
HETATM   87  H9  UNL     1       6.706  -2.287  -5.495  1.00  0.00           H  
HETATM   88  H10 UNL     1       3.614  -2.802  -4.809  1.00  0.00           H  
HETATM   89  H11 UNL     1       2.277   0.731   0.505  1.00  0.00           H  
HETATM   90  H12 UNL     1      -0.300  -0.096  -0.848  1.00  0.00           H  
HETATM   91  H13 UNL     1       2.355  -3.654   1.918  1.00  0.00           H  
HETATM   92  H14 UNL     1       3.311  -5.752   1.815  1.00  0.00           H  
HETATM   93  H15 UNL     1      -0.601  -7.683  -0.077  1.00  0.00           H  
HETATM   94  H16 UNL     1      -2.827  -5.164  -0.245  1.00  0.00           H  
HETATM   95  H17 UNL     1      -1.487  -4.043  -2.803  1.00  0.00           H  
HETATM   96  H18 UNL     1      -2.485  -2.714  -3.836  1.00  0.00           H  
HETATM   97  H19 UNL     1      -5.779   3.350   3.876  1.00  0.00           H  
HETATM   98  H20 UNL     1      -4.976   1.860   4.854  1.00  0.00           H  
HETATM   99  H21 UNL     1      -3.923   6.393  -1.172  1.00  0.00           H  
HETATM  100  H22 UNL     1      -6.893   8.216  -0.480  1.00  0.00           H  
HETATM  101  H23 UNL     1      -8.263   7.093   0.478  1.00  0.00           H  
HETATM  102  H24 UNL     1      -8.362   3.918   1.556  1.00  0.00           H  
HETATM  103  H25 UNL     1      -1.858   1.241  -0.540  1.00  0.00           H  
HETATM  104  H26 UNL     1      -2.006   1.840   1.135  1.00  0.00           H  
HETATM  105  H27 UNL     1       0.587   2.418  -0.125  1.00  0.00           H  
HETATM  106  H28 UNL     1      -0.240   1.086   2.227  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   79
CONECT    3    4   28   80
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   15
CONECT    8    9   81
CONECT    9   10   11   11
CONECT   10   82
CONECT   11   12   13
CONECT   12   83
CONECT   13   14   15   15
CONECT   14   84
CONECT   15   16
CONECT   16   17   17   24
CONECT   17   18   85
CONECT   18   19   20   20
CONECT   19   86
CONECT   20   21   22
CONECT   21   87
CONECT   22   23   24   24
CONECT   23   88
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   89
CONECT   29   30   77   90
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   41
CONECT   34   35   91
CONECT   35   36   37   37
CONECT   36   92
CONECT   37   38   39
CONECT   38   93
CONECT   39   40   41   41
CONECT   40   94
CONECT   41   42
CONECT   42   43   43   61
CONECT   43   44   45
CONECT   44   95
CONECT   45   46   47   47
CONECT   46   96
CONECT   47   48   62
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   63
CONECT   52   53   64
CONECT   53   54   55   55
CONECT   54   97
CONECT   55   56   57
CONECT   56   98
CONECT   57   58   63   63
CONECT   58   59
CONECT   59   60   60   61
CONECT   61   62   62
CONECT   62   63
CONECT   64   65   65   71
CONECT   65   66   73
CONECT   66   67   67   99
CONECT   67   68   69
CONECT   68  100
CONECT   69   70   71   71
CONECT   70  101
CONECT   71   72
CONECT   72  102
CONECT   73   74   74   75
CONECT   75   76
CONECT   76   77  103  104
CONECT   77   78  105
CONECT   78  106
END

HMDB0005795
     RDKit          3D
Punicalagin
106115  0  0  0  0  0  0  0  0999 V2000
    0.0448    1.4019   -2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.7421   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.8585   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.5508   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    1.8845   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    3.1333    0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    0.9213    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.2855    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    0.5793    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424    0.9842    4.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -0.5227    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -1.2070    3.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -0.9349    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -2.0395    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -0.2030    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -0.8251   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271   -0.7645   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   -1.2519   -3.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   -1.1870   -3.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -1.7949   -3.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -2.3023   -5.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -1.8867   -3.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -2.4574   -3.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.3951   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -1.7047   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -2.7779   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.1124   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    0.2235   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    0.2493    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -0.5433    1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -1.7500    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -1.5826    2.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -3.1493    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -3.9891    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -5.3309    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -6.1597    1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -5.8759    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -7.2235    0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -5.0773    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -5.6418   -0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0529   -2.8980    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -2.9288   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -3.9329   -1.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -2.0238   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -2.0530   -3.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6162    1.1882    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7367    3.2750    2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7191   -1.9014    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -0.9205    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    0.1620    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    3.7206    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    4.4523   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    5.7839   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8684    6.3515   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5360    4.2487    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    3.5000    1.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    3.9724   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    4.3317   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5040    2.0748    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.7375    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    1.8143    1.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100    0.0379   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    2.1657    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    0.5001    4.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185   -2.0238    2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7057   -2.2865   -5.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.8023   -4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    0.7311    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -0.0961   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -3.6537    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -5.7516    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -7.6832   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -5.1641   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -4.0426   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7788    3.3501    3.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    1.8602    4.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    6.3928   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    8.2156   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2632    7.0926    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3622    3.9178    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    1.2408   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    1.8402    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    2.4179   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    1.0862    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₂₈O₃₀

Average Molecular Weight

1084.7179

Monoisotopic Molecular Weight

1084.066539556

IUPAC Name

3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde

Traditional Name

CAS Registry Number

65995-63-3

SMILES

OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(O)C(O)=C(O)C=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C=O

InChI Identifier

InChI=1S/C48H28O30/c49-5-16-40(76-46(70)20-7(1-11(50)30(58)34(20)62)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)9-3-13(52)28(56)32(60)18(9)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)19-10(45(69)75-39)4-14(53)29(57)33(19)61/h1-5,15-16,39-40,50-66H,6H2

InChI Key

BFMMRDUWGRKGNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Cycloalkanes

Direct Parent

Cycloalkanes

Alternative Parents

Not Available

Substituents

Cycloalkane
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0005795)

Pomegranate (FooDB: FOOD00151)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Biological role

anti HIV (HMDB: HMDB0005795)
anti malarial (HMDB: HMDB0005795)
anti methicillin-resistant Staphylococcus aureus (HMDB: HMDB0005795)
Antioxidant (HMDB: HMDB0005795)
anti plasmodial (HMDB: HMDB0005795)
hepatoprotective (HMDB: HMDB0005795)
hepatotoxic agent (HMDB: HMDB0005795)
toxic (HMDB: HMDB0005795)
trypanocide (HMDB: HMDB0005795)

Modulator

Inhibitor

Enzyme inhibitor

topoisomerase-II inhibitor (HMDB: HMDB0005795)

Indirect biological role

antioxidant (HMDB: HMDB0005795)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0005795)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.9 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3.96	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	518.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	248.25 m³·mol⁻¹	ChemAxon
Polarizability	94.96 Å³	ChemAxon
Number of Rings	10	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-2H]-	329.23	30932474
DeepCCS	[M+Na]+	303.142	30932474
AllCCS	[M+H]+	289.2	32859911
AllCCS	[M+H-H2O]+	289.9	32859911
AllCCS	[M+NH4]+	288.5	32859911
AllCCS	[M+Na]+	288.3	32859911
AllCCS	[M-H]-	298.9	32859911
AllCCS	[M+Na-2H]-	303.4	32859911
AllCCS	[M+HCOO]-	308.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 10V, Positive-QTOF	splash10-00kr-9000000000-31a2bacc090eaebabe73	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 20V, Positive-QTOF	splash10-0ap0-9000000000-08f8a65fd34c2997bbe4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 40V, Positive-QTOF	splash10-00o9-9005004000-4b4dc6989878e43880ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 10V, Negative-QTOF	splash10-001u-9002002000-5a11b760935709b606fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 20V, Negative-QTOF	splash10-0ap0-9001001000-bb39c6a055447f77d5ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 40V, Negative-QTOF	splash10-03dj-8009008000-9a3ab0213eaa1f424e54	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 10V, Negative-QTOF	splash10-001r-3009000000-67b4164bc32e06cfad6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 20V, Negative-QTOF	splash10-001r-4009002000-422742771da95ae6466e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 40V, Negative-QTOF	splash10-004j-9004001004-c488d25f16a5188ec6a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 10V, Positive-QTOF	splash10-000i-9000000000-f1ddec289bc93a4b9f3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 20V, Positive-QTOF	splash10-000l-9001004000-9b664db862f49e1284c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicalagin 40V, Positive-QTOF	splash10-004i-9005005003-dcceef8f0e63fc2f26f0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB016425

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Punicalagin

METLIN ID

Not Available

PubChem Compound

22833653

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Chen PS, Li JH: Chemopreventive effect of punicalagin, a novel tannin component isolated from Terminalia catappa, on H-ras-transformed NIH3T3 cells. Toxicol Lett. 2006 May 5;163(1):44-53. Epub 2005 Oct 20. [PubMed:16242868 ]

Showing metabocard for Punicalagin (HMDB0005795)

MOL for HMDB0005795 (Punicalagin)

3D MOL for HMDB0005795 (Punicalagin)

3D SDF for HMDB0005795 (Punicalagin)

3D-SDF for HMDB0005795 (Punicalagin)

PDB for HMDB0005795 (Punicalagin)

3D PDB for HMDB0005795 (Punicalagin)

SMILES for HMDB0005795 (Punicalagin)

INCHI for HMDB0005795 (Punicalagin)

Structure for HMDB0005795 (Punicalagin)

3D Structure for HMDB0005795 (Punicalagin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra