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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:49:06 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034043

Secondary Accession Numbers

HMDB34043

Metabolite Identification

Common Name

Tricetanidin

Description

Tricetanidin belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Thus, tricetanidin is considered to be a flavonoid. Tricetanidin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make tricetanidin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tricetanidin.

Structure

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

HMDB0034043
     RDKit          3D
Tricetanidin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.1188    2.2966    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    1.2526    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386    0.0057   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -1.0505   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -2.2937   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -0.8365   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.8814   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -1.6169   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.3478    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.0562    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    1.2480    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    1.5644    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.8627    0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    0.5812    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.9566    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -0.7183    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -1.7148    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.0087    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.6138    0.2317 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9523    0.4081    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.4544    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    3.2125    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -0.1407   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -3.1389   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -2.8776   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -2.4595   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.0198    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    3.6169    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    0.3270    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -2.6752   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -2.0315   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    2.4277    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20  6  1  0
 18 10  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
M  CHG  1  19   1
M  END


  Mrv0541 05061307312D          

 21 23  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0034043

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7/h1-6H,(H4-,16,17,18,19,20)/p+1

> <INCHI_KEY>
CMPNIWQMRYYTMK-UHFFFAOYSA-O

> <FORMULA>
C15H11O6

> <MOLECULAR_WEIGHT>
287.2442

> <EXACT_MASS>
287.055563084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.251012454004968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.050299999999999

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.469285310684048

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.556235743396664

> <JCHEM_PKA_STRONGEST_BASIC>
-5.857283897347181

> <JCHEM_POLAR_SURFACE_AREA>
114.29

> <JCHEM_REFRACTIVITY>
84.1131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricetinidin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034043
     RDKit          3D
Tricetanidin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.1188    2.2966    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    1.2526    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386    0.0057   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -1.0505   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -2.2937   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -0.8365   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.8814   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -1.6169   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.3478    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.0562    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    1.2480    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    1.5644    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.8627    0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    0.5812    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.9566    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -0.7183    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -1.7148    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.0087    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.6138    0.2317 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9523    0.4081    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.4544    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    3.2125    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -0.1407   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -3.1389   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -2.8776   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -2.4595   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.0198    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    3.6169    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    0.3270    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -2.6752   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -2.0315   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    2.4277    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20  6  1  0
 18 10  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
M  CHG  1  19   1
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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+1
CONECT    1    2    9                                                       
CONECT    2    1   13                                                       
CONECT    3    7   11                                                       
CONECT    4    7   12                                                       
CONECT    5    8   10                                                       
CONECT    6    8   14                                                       
CONECT    7    3    4   13                                                  
CONECT    8    5    6   16                                                  
CONECT    9    1   10   14                                                  
CONECT   10    5    9   17                                                  
CONECT   11    3   15   18                                                  
CONECT   12    4   15   19                                                  
CONECT   13    2    7   21                                                  
CONECT   14    6    9   21                                                  
CONECT   15   11   12   20                                                  
CONECT   16    8                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   15                                                            
CONECT   21   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0034043
HETATM    1  O1  UNL     1      -5.119   2.297   0.288  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.223   1.253   0.142  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.739   0.006  -0.126  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.852  -1.050  -0.275  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.378  -2.294  -0.544  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.476  -0.837  -0.153  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.597  -1.881  -0.300  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.241  -1.617  -0.169  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.208  -0.348   0.100  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.629  -0.056   0.240  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.053   1.248   0.514  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.385   1.564   0.654  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.789   2.863   0.925  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.349   0.581   0.523  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.674   0.957   0.673  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.970  -0.718   0.253  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.923  -1.715   0.119  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.606  -1.009   0.116  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.663   0.614   0.232  1.00  0.00           O1+
HETATM   20  C14 UNL     1      -1.952   0.408   0.116  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.866   1.454   0.261  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.743   3.213   0.485  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.816  -0.141  -0.218  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.890  -3.139  -0.676  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.917  -2.878  -0.509  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.429  -2.460  -0.290  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.275   2.020   0.615  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.126   3.617   1.030  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.455   0.327   0.600  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.684  -2.675  -0.079  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.360  -2.031  -0.094  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.441   2.428   0.472  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3    3   21
CONECT    3    4   23
CONECT    4    5    6    6
CONECT    5   24
CONECT    6    7   20
CONECT    7    8    8   25
CONECT    8    9   26
CONECT    9   10   19   19
CONECT   10   11   11   18
CONECT   11   12   27
CONECT   12   13   14   14
CONECT   13   28
CONECT   14   15   16
CONECT   15   29
CONECT   16   17   18   18
CONECT   17   30
CONECT   18   31
CONECT   19   20
CONECT   20   21   21
CONECT   21   32
END

HMDB0034043
     RDKit          3D
Tricetanidin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.1188    2.2966    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    1.2526    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386    0.0057   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -1.0505   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -2.2937   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -0.8365   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.8814   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -1.6169   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.3478    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.0562    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    1.2480    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    1.5644    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.8627    0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    0.5812    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.9566    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -0.7183    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -1.7148    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.0087    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.6138    0.2317 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9523    0.4081    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.4544    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    3.2125    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -0.1407   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -3.1389   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -2.8776   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -2.4595   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.0198    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    3.6169    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    0.3270    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -2.6752   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -2.0315   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    2.4277    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20  6  1  0
 18 10  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
M  CHG  1  19   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium(1+), 9ci	HMDB
Tricetinidin	HMDB
Tricetinidin chloride	HMDB

Chemical Formula

C₁₅H₁₁O₆

Average Molecular Weight

287.2442

Monoisotopic Molecular Weight

287.055563084

IUPAC Name

5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

tricetinidin

CAS Registry Number

65618-21-5

SMILES

OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C15H10O6/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7/h1-6H,(H4-,16,17,18,19,20)/p+1

InChI Key

CMPNIWQMRYYTMK-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

7-hydroxyflavonoids

Alternative Parents

Substituents

3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
1-benzopyran
Benzopyran
Pyrogallol derivative
Benzenetriol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Anthocyanidins (LMPK12010440 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034043)

Cellular substructure

Membrane (HMDB: HMDB0034043)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034043)

Source

Exogenous

Food

Food (HMDB: HMDB0034043)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0034043)

Not Available

Nutrient (HMDB: HMDB0034043)

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	62.97 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.056 g/L	ALOGPS
logP	2.52	ALOGPS
logP	3.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	114.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.11 m³·mol⁻¹	ChemAxon
Polarizability	28.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	167.498	31661259
DarkChem	[M-H]-	168.36	31661259
DeepCCS	[M+H]+	170.358	30932474
DeepCCS	[M-H]-	168.0	30932474
DeepCCS	[M-2H]-	201.92	30932474
DeepCCS	[M+Na]+	177.147	30932474
AllCCS	[M+H]+	164.4	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	167.9	32859911
AllCCS	[M+Na]+	168.9	32859911
AllCCS	[M-H]-	163.8	32859911
AllCCS	[M+Na-2H]-	163.0	32859911
AllCCS	[M+HCOO]-	162.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricetanidin	OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1	5647.4	Standard polar	33892256
Tricetanidin	OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1	3211.9	Standard non polar	33892256
Tricetanidin	OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1	3249.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricetanidin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3248.2	Semi standard non polar	33892256
Tricetanidin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=CC=C12	3221.9	Semi standard non polar	33892256
Tricetanidin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O)=C1O	3188.3	Semi standard non polar	33892256
Tricetanidin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)C=C1O	3143.6	Semi standard non polar	33892256
Tricetanidin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3126.4	Semi standard non polar	33892256
Tricetanidin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3097.2	Semi standard non polar	33892256
Tricetanidin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3130.9	Semi standard non polar	33892256
Tricetanidin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)=CC(O)=C1O	3102.4	Semi standard non polar	33892256
Tricetanidin,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)C=C1O	3114.4	Semi standard non polar	33892256
Tricetanidin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C)=C1O	3132.0	Semi standard non polar	33892256
Tricetanidin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O)=C1O[Si](C)(C)C	3085.1	Semi standard non polar	33892256
Tricetanidin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2950.5	Semi standard non polar	33892256
Tricetanidin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3068.4	Semi standard non polar	33892256
Tricetanidin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2996.6	Semi standard non polar	33892256
Tricetanidin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2980.9	Semi standard non polar	33892256
Tricetanidin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C)=C1O	3003.8	Semi standard non polar	33892256
Tricetanidin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)=CC(O)=C1O[Si](C)(C)C	2978.3	Semi standard non polar	33892256
Tricetanidin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3045.5	Semi standard non polar	33892256
Tricetanidin,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3029.8	Semi standard non polar	33892256
Tricetanidin,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3026.4	Semi standard non polar	33892256
Tricetanidin,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2971.3	Semi standard non polar	33892256
Tricetanidin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2964.1	Semi standard non polar	33892256
Tricetanidin,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3049.8	Semi standard non polar	33892256
Tricetanidin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3550.0	Semi standard non polar	33892256
Tricetanidin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=CC=C12	3536.5	Semi standard non polar	33892256
Tricetanidin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O)=C1O	3526.9	Semi standard non polar	33892256
Tricetanidin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)C=C1O	3499.4	Semi standard non polar	33892256
Tricetanidin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3760.6	Semi standard non polar	33892256
Tricetanidin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3775.9	Semi standard non polar	33892256
Tricetanidin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3742.2	Semi standard non polar	33892256
Tricetanidin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)=CC(O)=C1O	3782.8	Semi standard non polar	33892256
Tricetanidin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)C=C1O	3752.5	Semi standard non polar	33892256
Tricetanidin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3794.0	Semi standard non polar	33892256
Tricetanidin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3742.0	Semi standard non polar	33892256
Tricetanidin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3830.9	Semi standard non polar	33892256
Tricetanidin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3897.1	Semi standard non polar	33892256
Tricetanidin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3872.4	Semi standard non polar	33892256
Tricetanidin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3851.3	Semi standard non polar	33892256
Tricetanidin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3880.5	Semi standard non polar	33892256
Tricetanidin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3853.3	Semi standard non polar	33892256
Tricetanidin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3857.4	Semi standard non polar	33892256
Tricetanidin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4010.1	Semi standard non polar	33892256
Tricetanidin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3989.7	Semi standard non polar	33892256
Tricetanidin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4009.3	Semi standard non polar	33892256
Tricetanidin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4011.3	Semi standard non polar	33892256
Tricetanidin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4135.1	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 - Tricetanidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n0-0690000000-f3ad6bda47bb8567d643	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricetanidin GC-MS (5 TMS) - 70eV, Positive	splash10-05ai-3011195000-51fcc65ca55beb4776fd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricetanidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Tricetanidin 10V, Positive-QTOF	splash10-000i-0090000000-2828ce6d57a30f37ae48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetanidin 20V, Positive-QTOF	splash10-000i-0090000000-af7716dcbc2f35dbcace	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetanidin 40V, Positive-QTOF	splash10-00tr-0590000000-7a62d2df8f85ddfc2bec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetanidin 10V, Negative-QTOF	splash10-000i-0090000000-acf2030f20759837048a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetanidin 20V, Negative-QTOF	splash10-000i-0090000000-9bd532c7a371a01325c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetanidin 40V, Negative-QTOF	splash10-0a4l-5190000000-49c2fa13e54a456de9fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetanidin 10V, Positive-QTOF	splash10-000i-0090000000-d06e4a8548a2a82e8dc0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetanidin 20V, Positive-QTOF	splash10-000i-0090000000-8bc5dd6fb897c491cb64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetanidin 40V, Positive-QTOF	splash10-00kr-0790000000-ee4ecec9faa0c6686bd7	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB012285

KNApSAcK ID

C00006612

Chemspider ID

9374719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11199650

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698571

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 Tricetanidin (HMDB0034043)

MOL for HMDB0034043 (Tricetanidin)

3D MOL for HMDB0034043 (Tricetanidin)

3D SDF for HMDB0034043 (Tricetanidin)

3D-SDF for HMDB0034043 (Tricetanidin)

PDB for HMDB0034043 (Tricetanidin)

3D PDB for HMDB0034043 (Tricetanidin)

SMILES for HMDB0034043 (Tricetanidin)

INCHI for HMDB0034043 (Tricetanidin)

Structure for HMDB0034043 (Tricetanidin)

3D Structure for HMDB0034043 (Tricetanidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra