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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:35 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030553

Secondary Accession Numbers

HMDB30553

Metabolite Identification

Common Name

Tricin 7-glucoside

Description

Tricin 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Tricin 7-glucoside has been detected, but not quantified in, several different foods, such as tartary buckwheats (Fagopyrum tataricum), spelts (Triticum spelta), flour, triticales (X Triticosecale rimpaui), and barleys (Hordeum vulgare). This could make tricin 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tricin 7-glucoside.

Structure

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


  Mrv0541 05061305202D          

 35 38  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -1.6500    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   -3.7125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  1  1  0  0  0  0
 31 15  1  0  0  0  0
 32  2  1  0  0  0  0
 32 16  1  0  0  0  0
 33 10  1  0  0  0  0
 33 23  1  0  0  0  0
 34 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 17  1  0  0  0  0
 35 23  1  0  0  0  0
M  END

HMDB0030553
     RDKit          3D
Tricin 7-glucoside
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.9293    1.6534   -3.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    0.8214   -3.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -0.1653   -2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.3354   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -1.2993   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.4259    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -2.3704    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -2.5230    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -3.3975    2.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.6965    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.7905    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.6918    3.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.9227    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    0.0025    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.8601    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.9560    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    0.6443    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    1.3837   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070    1.4132   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.1552   -1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    2.7975   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    3.6342   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    3.2443    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    3.3591    1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    2.3118    2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    2.1663    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    0.0699    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.7613    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.6471   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.0839   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.9430   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -2.7390   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -3.7215   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -0.9738   -2.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -0.8339   -3.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    2.4014   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.9873   -3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    2.0690   -4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.2738   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -3.0403    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -3.3870    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.0593    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.2270    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    0.8974   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374    2.0063   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    1.9647   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600   -0.5415   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    2.9246   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    3.7831   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    4.2647    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633    3.3859    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    2.7275    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    1.2198    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.8055   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -2.8529    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293   -4.2430   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -4.5166   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9996   -3.2919    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -0.1568   -3.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28 10  1  0
 25 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 35 59  1  0
M  END


  Mrv0541 05061305202D          

 35 38  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -1.6500    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   -3.7125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  1  1  0  0  0  0
 31 15  1  0  0  0  0
 32  2  1  0  0  0  0
 32 16  1  0  0  0  0
 33 10  1  0  0  0  0
 33 23  1  0  0  0  0
 34 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 17  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030553

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3

> <INCHI_KEY>
JGXFMIJHKASCIZ-UHFFFAOYSA-N

> <FORMULA>
C23H24O12

> <MOLECULAR_WEIGHT>
492.4295

> <EXACT_MASS>
492.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
48.14661437912873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.1232785089999999

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.875720459974367

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.265717288203687

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997

> <JCHEM_REFRACTIVITY>
117.98469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030553
     RDKit          3D
Tricin 7-glucoside
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.9293    1.6534   -3.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    0.8214   -3.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -0.1653   -2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.3354   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -1.2993   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.4259    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -2.3704    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -2.5230    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -3.3975    2.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.6965    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.7905    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.6918    3.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.9227    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    0.0025    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.8601    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.9560    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    0.6443    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    1.3837   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070    1.4132   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.1552   -1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    2.7975   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    3.6342   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    3.2443    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    3.3591    1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    2.3118    2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    2.1663    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    0.0699    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.7613    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.6471   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.0839   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.9430   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -2.7390   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -3.7215   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -0.9738   -2.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -0.8339   -3.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    2.4014   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.9873   -3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    2.0690   -4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.2738   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -3.0403    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -3.3870    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.0593    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.2270    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    0.8974   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374    2.0063   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    1.9647   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600   -0.5415   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    2.9246   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    3.7831   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    4.2647    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633    3.3859    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    2.7275    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    1.2198    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.8055   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -2.8529    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293   -4.2430   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -4.5166   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9996   -3.2919    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -0.1568   -3.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28 10  1  0
 25 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 35 59  1  0
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      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3    9   15                                                       
CONECT    4    9   16                                                       
CONECT    5   10   11                                                       
CONECT    6   10   14                                                       
CONECT    7   12   13                                                       
CONECT    8   17   24                                                       
CONECT    9    3    4   13                                                  
CONECT   10    5    6   33                                                  
CONECT   11    5   18   25                                                  
CONECT   12    7   18   26                                                  
CONECT   13    7    9   34                                                  
CONECT   14    6   18   34                                                  
CONECT   15    3   19   31                                                  
CONECT   16    4   19   32                                                  
CONECT   17    8   20   35                                                  
CONECT   18   11   12   14                                                  
CONECT   19   15   16   27                                                  
CONECT   20   17   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   33   35                                                  
CONECT   24    8                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31    1   15                                                       
CONECT   32    2   16                                                       
CONECT   33   10   23                                                       
CONECT   34   13   14                                                       
CONECT   35   17   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0030553
HETATM    1  C1  UNL     1       3.929   1.653  -3.716  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.024   0.821  -3.502  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.079  -0.165  -2.526  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.984  -0.335  -1.717  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.931  -1.299  -0.702  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.727  -1.426   0.126  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.700  -2.370   1.113  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.573  -2.523   1.923  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.559  -3.397   2.830  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.503  -1.696   1.694  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.661  -1.790   2.466  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.796  -2.692   3.470  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.739  -0.923   2.198  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.652   0.003   1.197  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.698   0.860   0.921  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.922   0.956   1.540  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.998   0.644   0.702  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.963   1.384  -0.476  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.307   1.413  -1.150  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.764   0.155  -1.489  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.481   2.798  -0.238  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.218   3.634  -1.076  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.745   3.244   1.182  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.119   3.359   1.426  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.159   2.312   2.181  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.012   2.166   3.247  1.00  0.00           O  
HETATM   27  C18 UNL     1      -0.474   0.070   0.445  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.609  -0.761   0.671  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.694  -0.647  -0.075  1.00  0.00           O  
HETATM   30  C20 UNL     1       5.038  -2.084  -0.544  1.00  0.00           C  
HETATM   31  C21 UNL     1       6.171  -1.943  -1.346  1.00  0.00           C  
HETATM   32  O11 UNL     1       7.297  -2.739  -1.187  1.00  0.00           O  
HETATM   33  C22 UNL     1       7.257  -3.722  -0.162  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.157  -0.974  -2.327  1.00  0.00           C  
HETATM   35  O12 UNL     1       7.286  -0.834  -3.126  1.00  0.00           O  
HETATM   36  H1  UNL     1       3.749   2.401  -2.936  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.017   0.987  -3.732  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.997   2.069  -4.740  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.090   0.274  -1.819  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.510  -3.040   1.333  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.309  -3.387   3.903  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.597  -1.059   2.836  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.991   0.227   2.370  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.223   0.897  -1.144  1.00  0.00           H  
HETATM   45  H10 UNL     1      -6.237   2.006  -2.083  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.035   1.965  -0.500  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.060  -0.542  -1.492  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.427   2.925  -0.496  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.138   3.783  -0.758  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.294   4.265   1.284  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.263   3.386   2.407  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.203   2.727   2.559  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.174   1.220   3.502  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.412   0.806  -0.348  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.093  -2.853   0.210  1.00  0.00           H  
HETATM   56  H21 UNL     1       8.229  -4.243  -0.060  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.503  -4.517  -0.397  1.00  0.00           H  
HETATM   58  H23 UNL     1       7.000  -3.292   0.812  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.365  -0.157  -3.864  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   30   30
CONECT    6    7    7   29
CONECT    7    8   40
CONECT    8    9    9   10
CONECT   10   11   11   28
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   14   42
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   43
CONECT   17   18
CONECT   18   19   21   44
CONECT   19   20   45   46
CONECT   20   47
CONECT   21   22   23   48
CONECT   22   49
CONECT   23   24   25   50
CONECT   24   51
CONECT   25   26   52
CONECT   26   53
CONECT   27   28   28   54
CONECT   28   29
CONECT   30   31   55
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   56   57   58
CONECT   34   35
CONECT   35   59
END

HMDB0030553
     RDKit          3D
Tricin 7-glucoside
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.9293    1.6534   -3.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    0.8214   -3.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -0.1653   -2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.3354   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -1.2993   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.4259    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -2.3704    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -2.5230    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -3.3975    2.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.6965    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.7905    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.6918    3.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.9227    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    0.0025    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.8601    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.9560    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    0.6443    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    1.3837   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070    1.4132   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.1552   -1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    2.7975   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    3.6342   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    3.2443    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    3.3591    1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    2.3118    2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    2.1663    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    0.0699    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.7613    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.6471   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.0839   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.9430   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -2.7390   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -3.7215   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -0.9738   -2.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -0.8339   -3.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    2.4014   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.9873   -3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    2.0690   -4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.2738   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -3.0403    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -3.3870    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.0593    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.2270    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    0.8974   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374    2.0063   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    1.9647   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600   -0.5415   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    2.9246   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    3.7831   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    4.2647    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633    3.3859    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    2.7275    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    1.2198    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.8055   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -2.8529    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293   -4.2430   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -4.5166   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9996   -3.2919    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -0.1568   -3.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28 10  1  0
 25 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 35 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-dichloro-6-(O-Chlorophenoxy)-S-triazine	HMDB
Glucotricin	HMDB
Tricin 7-O-glucoside	HMDB

Chemical Formula

C₂₃H₂₄O₁₂

Average Molecular Weight

492.4295

Monoisotopic Molecular Weight

492.126776232

IUPAC Name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

32769-01-0

SMILES

COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3

InChI Key

JGXFMIJHKASCIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Oxane
Pyran
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030553)
Cytoplasm (HMDB: HMDB0030553)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030553)

Source

Endogenous

Endogenous (HMDB: HMDB0030553)

Plant

Plant (HMDB: HMDB0030553)
Poaceae (HMDB: HMDB0030553)

Exogenous

Food

Food (HMDB: HMDB0030553)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 241 °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	0.53 g/L	ALOGPS
logP	0.69	ALOGPS
logP	0.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.98 m³·mol⁻¹	ChemAxon
Polarizability	48.15 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	214.773	31661259
DarkChem	[M-H]-	213.953	31661259
DeepCCS	[M+H]+	208.459	30932474
DeepCCS	[M-H]-	206.063	30932474
DeepCCS	[M-2H]-	238.947	30932474
DeepCCS	[M+Na]+	214.372	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	210.7	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.4	32859911
AllCCS	[M-H]-	210.6	32859911
AllCCS	[M+Na-2H]-	211.6	32859911
AllCCS	[M+HCOO]-	212.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-glucoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	5711.3	Standard polar	33892256
Tricin 7-glucoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4370.0	Standard non polar	33892256
Tricin 7-glucoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4722.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-glucoside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4538.8	Semi standard non polar	33892256
Tricin 7-glucoside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4595.4	Semi standard non polar	33892256
Tricin 7-glucoside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4596.4	Semi standard non polar	33892256
Tricin 7-glucoside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4592.8	Semi standard non polar	33892256
Tricin 7-glucoside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4593.0	Semi standard non polar	33892256
Tricin 7-glucoside,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4593.2	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4374.1	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4421.9	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4422.3	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4431.1	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4396.3	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4405.7	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4417.4	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4364.9	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4374.8	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4376.9	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4383.9	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4406.6	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4398.8	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4411.7	Semi standard non polar	33892256
Tricin 7-glucoside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4382.3	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4217.4	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4261.0	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4254.4	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4270.2	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4245.1	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4245.5	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4246.3	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4249.4	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4273.9	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4319.0	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4270.3	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4240.3	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4265.1	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4245.2	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4219.2	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4228.4	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4237.1	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4243.4	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4246.1	Semi standard non polar	33892256
Tricin 7-glucoside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4253.1	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4156.2	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4193.1	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4170.1	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4213.5	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4171.8	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4171.5	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4244.0	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4169.7	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4151.8	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4159.9	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4172.7	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4167.3	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4186.0	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4224.6	Semi standard non polar	33892256
Tricin 7-glucoside,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4191.0	Semi standard non polar	33892256
Tricin 7-glucoside,5TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4124.5	Semi standard non polar	33892256
Tricin 7-glucoside,5TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4147.6	Semi standard non polar	33892256
Tricin 7-glucoside,5TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4123.8	Semi standard non polar	33892256
Tricin 7-glucoside,5TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4108.6	Semi standard non polar	33892256
Tricin 7-glucoside,5TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4184.3	Semi standard non polar	33892256
Tricin 7-glucoside,5TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4159.5	Semi standard non polar	33892256
Tricin 7-glucoside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4803.8	Semi standard non polar	33892256
Tricin 7-glucoside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4857.1	Semi standard non polar	33892256
Tricin 7-glucoside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4872.6	Semi standard non polar	33892256
Tricin 7-glucoside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4901.6	Semi standard non polar	33892256
Tricin 7-glucoside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4913.0	Semi standard non polar	33892256
Tricin 7-glucoside,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4904.7	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4895.5	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4918.8	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4940.8	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4925.0	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4910.9	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4929.9	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4950.4	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4861.4	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4884.1	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4883.6	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4873.6	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4910.6	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4948.6	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4952.4	Semi standard non polar	33892256
Tricin 7-glucoside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4915.2	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4976.8	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4976.5	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5013.5	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5023.7	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4996.8	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5004.5	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5003.6	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5016.7	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[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)C4O)C=C3O2)=CC(OC)=C1O	5009.2	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5030.8	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5009.9	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5008.0	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5009.4	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4987.9	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4968.9	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4948.6	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4972.3	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4953.6	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4963.3	Semi standard non polar	33892256
Tricin 7-glucoside,3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4963.1	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 - Tricin 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-9302800000-8787893ff67454b47a93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7400029000-79c6f797977e1f7d3641	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-glucoside 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricin 7-glucoside 6V, Positive-QTOF	splash10-002f-0017900000-f5076e33214b3f9ee210	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricin 7-glucoside 6V, Negative-QTOF	splash10-002f-0017900000-e7f07e6ce8af047c0c1c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricin 7-glucoside 6V, Positive-QTOF	splash10-001i-0009100000-92519ab6a03f67fe1acf	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 10V, Positive-QTOF	splash10-001l-0109800000-9eb86ef8ea66b8eca1b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 20V, Positive-QTOF	splash10-001i-0009100000-b639f301695ac0a300ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 40V, Positive-QTOF	splash10-0159-2219000000-5c6265f124974f4eca81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 10V, Negative-QTOF	splash10-002f-1105900000-5085f44a20dbdaed3b33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 20V, Negative-QTOF	splash10-01t9-1019300000-88eed1c804aaf2ffe193	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 40V, Negative-QTOF	splash10-03fr-2029000000-7c31b0d609137c8e64ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 10V, Negative-QTOF	splash10-0006-0000900000-3e593794808d28ce71fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 20V, Negative-QTOF	splash10-002f-0005900000-8acfaca492d0190ca324	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 40V, Negative-QTOF	splash10-004i-0009100000-0bf8dd566ffda3601f30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 10V, Positive-QTOF	splash10-001l-0009400000-be579c232234ba9f5c1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 20V, Positive-QTOF	splash10-001i-0009100000-e86b953a94613e5b6677	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucoside 40V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002429

KNApSAcK ID

C00004444

Chemspider ID

15973419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13984469

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-glucoside (HMDB0030553)

MOL for HMDB0030553 (Tricin 7-glucoside)

3D MOL for HMDB0030553 (Tricin 7-glucoside)

3D SDF for HMDB0030553 (Tricin 7-glucoside)

3D-SDF for HMDB0030553 (Tricin 7-glucoside)

PDB for HMDB0030553 (Tricin 7-glucoside)

3D PDB for HMDB0030553 (Tricin 7-glucoside)

SMILES for HMDB0030553 (Tricin 7-glucoside)

INCHI for HMDB0030553 (Tricin 7-glucoside)

Structure for HMDB0030553 (Tricin 7-glucoside)

3D Structure for HMDB0030553 (Tricin 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra