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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:27:03 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039908

Secondary Accession Numbers

HMDB39908

Metabolite Identification

Common Name

Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide]

Description

Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide].

Structure

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


  Mrv0541 05061311292D          

 73 79  0  0  0  0            999 V2000
   -3.5726   -7.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8581   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7146   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 14  4  1  0  0  0  0
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 72 37  1  0  0  0  0
 72 45  1  0  0  0  0
 73 39  1  0  0  0  0
 73 44  1  0  0  0  0
M  END

HMDB0039908
     RDKit          3D
Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide]
119125  0  0  0  0  0  0  0  0999 V2000
   -3.6926    6.8875    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    6.7751    4.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    6.0118    3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    5.3204    2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    4.5403    2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    3.7922    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    3.7597    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    2.9618   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    2.9224   -1.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    2.2357   -1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    1.4266   -2.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.0188   -2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.2050   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4680   -3.1654   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3604   -4.6126   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -4.9108   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -6.1593   -0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -3.9675    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -4.2104    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -5.3357    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1467    6.6264    5.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311292D          

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M  END
> <DATABASE_ID>
HMDB0039908

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H46O28/c1-63-21-8-14(4-6-17(21)46)5-7-25(49)68-38-31(54)30(53)36(41(59)60)71-44(38)73-39-34(69-43-32(55)28(51)29(52)35(70-43)40(57)58)33(56)37(42(61)62)72-45(39)66-16-11-18(47)26-19(48)13-20(67-22(26)12-16)15-9-23(64-2)27(50)24(10-15)65-3/h4-13,28-39,43-47,50-56H,1-3H3,(H,57,58)(H,59,60)(H,61,62)/b7-5+

> <INCHI_KEY>
WGCKHCXOSWSOKS-FNORWQNLSA-N

> <FORMULA>
C45H46O28

> <MOLECULAR_WEIGHT>
1034.8299

> <EXACT_MASS>
1034.217560888

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
96.96410943012506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.1150849623333316

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9408469547681606

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.425709985663203

> <JCHEM_PKA_STRONGEST_BASIC>
-5.09300491074207

> <JCHEM_POLAR_SURFACE_AREA>
429.64000000000016

> <JCHEM_REFRACTIVITY>
230.42530000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039908
     RDKit          3D
Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide]
119125  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.669 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.668  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.669 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.668  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.669 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.155  -2.682   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.333  -6.930   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.553  -1.194   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.244  -3.770   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   63                                                            
CONECT    2   64                                                            
CONECT    3   65                                                            
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   17                                                       
CONECT    7    5   25                                                       
CONECT    8   14   21                                                       
CONECT    9   15   23                                                       
CONECT   10   15   24                                                       
CONECT   11   16   18                                                       
CONECT   12   16   22                                                       
CONECT   13   19   20                                                       
CONECT   14    4    5    8                                                  
CONECT   15    9   10   20                                                  
CONECT   16   11   12   66                                                  
CONECT   17    6   21   46                                                  
CONECT   18   11   26   47                                                  
CONECT   19   13   26   48                                                  
CONECT   20   13   15   67                                                  
CONECT   21    8   17   63                                                  
CONECT   22   12   26   67                                                  
CONECT   23    9   27   64                                                  
CONECT   24   10   27   65                                                  
CONECT   25    7   49   68                                                  
CONECT   26   18   19   22                                                  
CONECT   27   23   24   50                                                  
CONECT   28   29   32   51                                                  
CONECT   29   28   35   52                                                  
CONECT   30   31   36   53                                                  
CONECT   31   30   38   54                                                  
CONECT   32   28   43   55                                                  
CONECT   33   34   37   56                                                  
CONECT   34   33   39   69                                                  
CONECT   35   29   40   70                                                  
CONECT   36   30   41   71                                                  
CONECT   37   33   42   72                                                  
CONECT   38   31   44   68                                                  
CONECT   39   34   45   73                                                  
CONECT   40   35   57   58                                                  
CONECT   41   36   59   60                                                  
CONECT   42   37   61   62                                                  
CONECT   43   32   69   70                                                  
CONECT   44   38   71   73                                                  
CONECT   45   39   66   72                                                  
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   25                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   40                                                            
CONECT   58   40                                                            
CONECT   59   41                                                            
CONECT   60   41                                                            
CONECT   61   42                                                            
CONECT   62   42                                                            
CONECT   63    1   21                                                       
CONECT   64    2   23                                                       
CONECT   65    3   24                                                       
CONECT   66   16   45                                                       
CONECT   67   20   22                                                       
CONECT   68   25   38                                                       
CONECT   69   34   43                                                       
CONECT   70   35   43                                                       
CONECT   71   36   44                                                       
CONECT   72   37   45                                                       
CONECT   73   39   44                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  158    0
END

COMPND    HMDB0039908
HETATM    1  C1  UNL     1      -3.693   6.887   3.446  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.497   6.775   4.180  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.420   6.012   3.767  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.522   5.320   2.581  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.498   4.540   2.102  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.591   3.792   0.871  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.647   3.760   0.100  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.603   2.962  -1.111  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.622   2.922  -1.843  1.00  0.00           O  
HETATM   10  O3  UNL     1      -0.491   2.236  -1.504  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.456   1.427  -2.692  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.130   0.019  -2.257  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.793  -0.205  -1.025  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.692  -1.238  -1.018  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.371  -2.222   0.098  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.468  -3.165  -0.227  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.862  -3.346  -0.056  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.360  -4.613  -0.421  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.696  -4.911  -0.299  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.217  -6.159  -0.651  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.589  -3.967   0.186  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.930  -4.210   0.322  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.393  -5.336   0.004  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.781  -3.214   0.812  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.283  -1.982   1.162  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.123  -0.896   1.675  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.451  -1.065   1.863  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.243  -0.005   2.335  1.00  0.00           C  
HETATM   29  O8  UNL     1       9.599  -0.177   2.524  1.00  0.00           O  
HETATM   30  C22 UNL     1      10.325  -1.351   2.290  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.672   1.216   2.611  1.00  0.00           C  
HETATM   32  O9  UNL     1       8.458   2.267   3.080  1.00  0.00           O  
HETATM   33  C24 UNL     1       6.311   1.399   2.423  1.00  0.00           C  
HETATM   34  O10 UNL     1       5.760   2.658   2.713  1.00  0.00           O  
HETATM   35  C25 UNL     1       4.364   2.794   2.495  1.00  0.00           C  
HETATM   36  C26 UNL     1       5.575   0.355   1.966  1.00  0.00           C  
HETATM   37  O11 UNL     1       3.980  -1.808   1.010  1.00  0.00           O  
HETATM   38  C27 UNL     1       3.146  -2.706   0.557  1.00  0.00           C  
HETATM   39  C28 UNL     1       1.789  -2.460   0.416  1.00  0.00           C  
HETATM   40  O12 UNL     1      -1.000  -1.336   1.149  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.155  -0.852   1.696  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.518  -1.575   2.959  1.00  0.00           C  
HETATM   43  O13 UNL     1      -1.812  -2.489   3.405  1.00  0.00           O  
HETATM   44  O14 UNL     1      -3.667  -1.194   3.617  1.00  0.00           O  
HETATM   45  C31 UNL     1      -3.311  -0.678   0.800  1.00  0.00           C  
HETATM   46  O15 UNL     1      -4.264  -1.663   1.175  1.00  0.00           O  
HETATM   47  C32 UNL     1      -3.110  -0.681  -0.673  1.00  0.00           C  
HETATM   48  O16 UNL     1      -3.979  -1.451  -1.403  1.00  0.00           O  
HETATM   49  C33 UNL     1      -4.628  -0.767  -2.420  1.00  0.00           C  
HETATM   50  O17 UNL     1      -5.995  -0.842  -2.162  1.00  0.00           O  
HETATM   51  C34 UNL     1      -6.355  -2.173  -1.973  1.00  0.00           C  
HETATM   52  C35 UNL     1      -7.803  -2.239  -1.681  1.00  0.00           C  
HETATM   53  O18 UNL     1      -8.473  -1.186  -1.640  1.00  0.00           O  
HETATM   54  O19 UNL     1      -8.438  -3.445  -1.450  1.00  0.00           O  
HETATM   55  C36 UNL     1      -6.095  -3.016  -3.201  1.00  0.00           C  
HETATM   56  O20 UNL     1      -6.432  -4.313  -2.903  1.00  0.00           O  
HETATM   57  C37 UNL     1      -4.656  -2.876  -3.671  1.00  0.00           C  
HETATM   58  O21 UNL     1      -4.585  -3.410  -4.955  1.00  0.00           O  
HETATM   59  C38 UNL     1      -4.400  -1.389  -3.776  1.00  0.00           C  
HETATM   60  O22 UNL     1      -3.210  -1.061  -4.371  1.00  0.00           O  
HETATM   61  O23 UNL     1       1.196  -0.283  -2.150  1.00  0.00           O  
HETATM   62  C39 UNL     1       2.107   0.331  -2.927  1.00  0.00           C  
HETATM   63  C40 UNL     1       3.134  -0.652  -3.359  1.00  0.00           C  
HETATM   64  O24 UNL     1       4.060  -0.246  -4.105  1.00  0.00           O  
HETATM   65  O25 UNL     1       3.103  -1.959  -2.978  1.00  0.00           O  
HETATM   66  C41 UNL     1       1.568   1.090  -4.120  1.00  0.00           C  
HETATM   67  O26 UNL     1       2.594   1.728  -4.801  1.00  0.00           O  
HETATM   68  C42 UNL     1       0.446   2.015  -3.713  1.00  0.00           C  
HETATM   69  O27 UNL     1      -0.238   2.460  -4.840  1.00  0.00           O  
HETATM   70  C43 UNL     1       0.654   4.470   2.858  1.00  0.00           C  
HETATM   71  C44 UNL     1       0.776   5.150   4.042  1.00  0.00           C  
HETATM   72  C45 UNL     1      -0.278   5.933   4.504  1.00  0.00           C  
HETATM   73  O28 UNL     1      -0.147   6.626   5.714  1.00  0.00           O  
HETATM   74  H1  UNL     1      -4.057   5.861   3.260  1.00  0.00           H  
HETATM   75  H2  UNL     1      -4.437   7.442   4.045  1.00  0.00           H  
HETATM   76  H3  UNL     1      -3.546   7.454   2.497  1.00  0.00           H  
HETATM   77  H4  UNL     1      -2.442   5.408   2.023  1.00  0.00           H  
HETATM   78  H5  UNL     1       0.282   3.206   0.555  1.00  0.00           H  
HETATM   79  H6  UNL     1      -2.520   4.304   0.349  1.00  0.00           H  
HETATM   80  H7  UNL     1      -1.485   1.506  -3.106  1.00  0.00           H  
HETATM   81  H8  UNL     1      -0.565  -0.702  -2.974  1.00  0.00           H  
HETATM   82  H9  UNL     1      -1.717  -1.758  -1.965  1.00  0.00           H  
HETATM   83  H10 UNL     1      -2.332  -2.704   0.435  1.00  0.00           H  
HETATM   84  H11 UNL     1       0.695  -5.368  -0.801  1.00  0.00           H  
HETATM   85  H12 UNL     1       2.593  -6.875  -1.008  1.00  0.00           H  
HETATM   86  H13 UNL     1       6.843  -3.414   0.918  1.00  0.00           H  
HETATM   87  H14 UNL     1       7.964  -1.986   1.671  1.00  0.00           H  
HETATM   88  H15 UNL     1      10.299  -1.665   1.213  1.00  0.00           H  
HETATM   89  H16 UNL     1      11.367  -1.253   2.652  1.00  0.00           H  
HETATM   90  H17 UNL     1       9.855  -2.180   2.856  1.00  0.00           H  
HETATM   91  H18 UNL     1       8.019   3.165   3.279  1.00  0.00           H  
HETATM   92  H19 UNL     1       3.997   3.818   2.653  1.00  0.00           H  
HETATM   93  H20 UNL     1       3.770   2.111   3.117  1.00  0.00           H  
HETATM   94  H21 UNL     1       4.109   2.524   1.424  1.00  0.00           H  
HETATM   95  H22 UNL     1       4.514   0.457   1.808  1.00  0.00           H  
HETATM   96  H23 UNL     1       1.427  -1.483   0.702  1.00  0.00           H  
HETATM   97  H24 UNL     1      -1.875   0.196   2.071  1.00  0.00           H  
HETATM   98  H25 UNL     1      -4.524  -1.742   3.566  1.00  0.00           H  
HETATM   99  H26 UNL     1      -3.846   0.285   1.102  1.00  0.00           H  
HETATM  100  H27 UNL     1      -5.190  -1.319   1.106  1.00  0.00           H  
HETATM  101  H28 UNL     1      -3.082   0.366  -1.026  1.00  0.00           H  
HETATM  102  H29 UNL     1      -4.356   0.289  -2.499  1.00  0.00           H  
HETATM  103  H30 UNL     1      -5.774  -2.647  -1.146  1.00  0.00           H  
HETATM  104  H31 UNL     1      -8.057  -4.167  -0.855  1.00  0.00           H  
HETATM  105  H32 UNL     1      -6.717  -2.602  -4.027  1.00  0.00           H  
HETATM  106  H33 UNL     1      -5.673  -4.935  -2.918  1.00  0.00           H  
HETATM  107  H34 UNL     1      -3.939  -3.396  -3.035  1.00  0.00           H  
HETATM  108  H35 UNL     1      -5.199  -2.997  -5.599  1.00  0.00           H  
HETATM  109  H36 UNL     1      -5.225  -0.979  -4.431  1.00  0.00           H  
HETATM  110  H37 UNL     1      -2.811  -0.229  -4.077  1.00  0.00           H  
HETATM  111  H38 UNL     1       2.662   1.075  -2.304  1.00  0.00           H  
HETATM  112  H39 UNL     1       3.377  -2.755  -3.513  1.00  0.00           H  
HETATM  113  H40 UNL     1       1.129   0.336  -4.809  1.00  0.00           H  
HETATM  114  H41 UNL     1       3.104   2.305  -4.154  1.00  0.00           H  
HETATM  115  H42 UNL     1       0.927   2.928  -3.276  1.00  0.00           H  
HETATM  116  H43 UNL     1      -0.007   1.885  -5.614  1.00  0.00           H  
HETATM  117  H44 UNL     1       1.472   3.865   2.504  1.00  0.00           H  
HETATM  118  H45 UNL     1       1.659   5.113   4.654  1.00  0.00           H  
HETATM  119  H46 UNL     1      -0.923   7.190   6.036  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3
CONECT    3    4    4   72
CONECT    4    5   77
CONECT    5    6   70   70
CONECT    6    7    7   78
CONECT    7    8   79
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   68   80
CONECT   12   13   61   81
CONECT   13   14
CONECT   14   15   47   82
CONECT   15   16   40   83
CONECT   16   17
CONECT   17   18   18   39
CONECT   18   19   84
CONECT   19   20   21   21
CONECT   20   85
CONECT   21   22   38
CONECT   22   23   23   24
CONECT   24   25   25   86
CONECT   25   26   37
CONECT   26   27   27   36
CONECT   27   28   87
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   88   89   90
CONECT   31   32   33
CONECT   32   91
CONECT   33   34   36   36
CONECT   34   35
CONECT   35   92   93   94
CONECT   36   95
CONECT   37   38
CONECT   38   39   39
CONECT   39   96
CONECT   40   41
CONECT   41   42   45   97
CONECT   42   43   43   44
CONECT   44   98
CONECT   45   46   47   99
CONECT   46  100
CONECT   47   48  101
CONECT   48   49
CONECT   49   50   59  102
CONECT   50   51
CONECT   51   52   55  103
CONECT   52   53   53   54
CONECT   54  104
CONECT   55   56   57  105
CONECT   56  106
CONECT   57   58   59  107
CONECT   58  108
CONECT   59   60  109
CONECT   60  110
CONECT   61   62
CONECT   62   63   66  111
CONECT   63   64   64   65
CONECT   65  112
CONECT   66   67   68  113
CONECT   67  114
CONECT   68   69  115
CONECT   69  116
CONECT   70   71  117
CONECT   71   72   72  118
CONECT   72   73
CONECT   73  119
END

HMDB0039908
     RDKit          3D
Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide]
119125  0  0  0  0  0  0  0  0999 V2000
   -3.6926    6.8875    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    6.7751    4.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    6.0118    3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    5.3204    2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    4.5403    2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    3.7922    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    3.7597    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    2.9618   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    2.9224   -1.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    2.2357   -1.5037 O   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

Value	Source
6-({2-carboxy-5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₅H₄₆O₂₈

Average Molecular Weight

1034.8299

Monoisotopic Molecular Weight

1034.217560888

IUPAC Name

4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C45H46O28/c1-63-21-8-14(4-6-17(21)46)5-7-25(49)68-38-31(54)30(53)36(41(59)60)71-44(38)73-39-34(69-43-32(55)28(51)29(52)35(70-43)40(57)58)33(56)37(42(61)62)72-45(39)66-16-11-18(47)26-19(48)13-20(67-22(26)12-16)15-9-23(64-2)27(50)24(10-15)65-3/h4-13,28-39,43-47,50-56H,1-3H3,(H,57,58)(H,59,60)(H,61,62)/b7-5+

InChI Key

WGCKHCXOSWSOKS-FNORWQNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Oligosaccharide
Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Tetracarboxylic acid or derivatives
Glucuronic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Chromone
Glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Styrene
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Beta-hydroxy acid
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyran
Hydroxy acid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0039908)

Organ

Liver (HMDB: HMDB0039908)
Kidney (HMDB: HMDB0039908)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039908)

Cellular substructure

Extracellular (HMDB: HMDB0039908)
Cytoplasm (HMDB: HMDB0039908)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039908)

Source

Endogenous

Endogenous (HMDB: HMDB0039908)

Plant

Plant (HMDB: HMDB0039908)
Fabaceae (HMDB: HMDB0039908)

Exogenous

Food

Food (HMDB: HMDB0039908)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0039908)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0039908)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	199 - 200 °C	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	0.63 g/L	ALOGPS
logP	1.84	ALOGPS
logP	0.12	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	429.64 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	230.43 m³·mol⁻¹	ChemAxon
Polarizability	96.96 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	296.198	30932474
DeepCCS	[M-H]-	294.373	30932474
DeepCCS	[M-2H]-	328.407	30932474
DeepCCS	[M+Na]+	302.426	30932474
AllCCS	[M+H]+	287.6	32859911
AllCCS	[M+H-H2O]+	288.2	32859911
AllCCS	[M+NH4]+	286.9	32859911
AllCCS	[M+Na]+	286.7	32859911
AllCCS	[M-H]-	286.6	32859911
AllCCS	[M+Na-2H]-	291.8	32859911
AllCCS	[M+HCOO]-	297.6	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.	4.43 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5798 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	226.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2866.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	117.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	398.7 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	528.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	816.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	955.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	580.3 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	1752.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	456.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	374.1 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	291.7 seconds	40023050

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 - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 10V, Positive-QTOF	splash10-00lr-6309128071-9db44b823b34287a0547	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 20V, Positive-QTOF	splash10-001i-1209043010-3a95ba6cea67999be244	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 40V, Positive-QTOF	splash10-05o0-1309172001-6f9902f520223741ed67	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 10V, Negative-QTOF	splash10-00pu-5709015177-ca7938bc2b0ff7cfef8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 20V, Negative-QTOF	splash10-004i-2809003121-3a3064ea443350c44fe3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 40V, Negative-QTOF	splash10-004l-0906001010-a71e46fa8621c90b04ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 10V, Positive-QTOF	splash10-001r-4009000000-d8e32e97e3a2837eedee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 20V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 40V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 10V, Negative-QTOF	splash10-0059-6009000000-4b7e3ba75b9671259cb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 20V, Negative-QTOF	splash10-004i-0009000000-e320e5658aba8afccb33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] 40V, Negative-QTOF	splash10-004i-0009000000-4d2fa5fce0765e334b97	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB019569

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752756

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] (HMDB0039908)

MOL for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

3D MOL for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

3D SDF for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

3D-SDF for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

PDB for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

3D PDB for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

SMILES for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

INCHI for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

Structure for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

3D Structure for HMDB0039908 (Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra