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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:40:05 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033894

Secondary Accession Numbers

HMDB33894

Metabolite Identification

Common Name

Tricin 7-glucuronoside

Description

Tricin 7-glucuronoside belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Tricin 7-glucuronoside has been detected, but not quantified in, alfalfas (Medicago sativa) and pulses. This could make tricin 7-glucuronoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tricin 7-glucuronoside.

Structure

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

  Mrv0541 05061307252D          

 36 39  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
    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
    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
    0.0000   -2.4750    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
    0.0000   -1.6500    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
    2.1434   -2.8875    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
    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   -2.8875    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
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 25 11  2  0  0  0  0
 26 17  1  0  0  0  0
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 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32 14  1  0  0  0  0
 33  2  1  0  0  0  0
 33 15  1  0  0  0  0
 34  9  1  0  0  0  0
 34 23  1  0  0  0  0
 35 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 21  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0033894
     RDKit          3D
Tricin 7-glucuronoside
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.6533    3.8038   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    3.2089   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    1.8247   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    1.0190   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -0.3555   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -1.1151   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -2.4930   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -3.1581   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -4.4140   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -2.4591    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -3.0919    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -4.4784    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -2.3359    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.9439    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -0.2706    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.1200    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    1.4397   -0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    0.5385   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    0.6496   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715   -0.0769   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329    1.5741   -2.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    0.6357    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.6461    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    1.0496    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    2.1361    2.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.5090    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    2.9129    1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -0.3625    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.0830    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -0.4917   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   -0.9414   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433   -0.1862   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.7906   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -2.1825   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    1.1886   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    1.9828   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.3433    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    3.4285   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    4.8970   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    1.5010   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -3.0703   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -5.0004    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -2.8347    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.6989    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -0.4877   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066    1.4264   -3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212    1.2794    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -0.7895    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.2615    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242    2.9291    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.0809    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    3.1695    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    0.6950    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848   -2.0138   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480   -2.6651    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363   -2.4640   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767   -2.6362   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2655    1.5343   -0.8535 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
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 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  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 35  3  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
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 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 34 55  1  0
 34 56  1  0
 34 57  1  0
 36 58  1  0
M  END

  Mrv0541 05061307252D          

 36 39  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
    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
    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
    0.0000   -2.4750    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
    0.0000   -1.6500    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
    2.1434   -2.8875    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
    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   -2.8875    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
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 13  6  2  0  0  0  0
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 15  4  2  0  0  0  0
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 27 18  1  0  0  0  0
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 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32 14  1  0  0  0  0
 33  2  1  0  0  0  0
 33 15  1  0  0  0  0
 34  9  1  0  0  0  0
 34 23  1  0  0  0  0
 35 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 21  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033894

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)

> <INCHI_KEY>
HJWFFBNADKDQPV-UHFFFAOYSA-N

> <FORMULA>
C23H22O13

> <MOLECULAR_WEIGHT>
506.413

> <EXACT_MASS>
506.10604079

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
48.22644555279571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.4435530470000002

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.265734794217966

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7391965126884172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
117.85209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033894
     RDKit          3D
Tricin 7-glucuronoside
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.6533    3.8038   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    3.2089   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    1.8247   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    1.0190   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -0.3555   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -1.1151   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -2.4930   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -3.1581   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -4.4140   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -2.4591    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -3.0919    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -4.4784    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -2.3359    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.9439    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -0.2706    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.1200    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    1.4397   -0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    0.5385   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    0.6496   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715   -0.0769   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329    1.5741   -2.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    0.6357    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.6461    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    1.0496    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    2.1361    2.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.5090    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    2.9129    1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -0.3625    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.0830    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -0.4917   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   -0.9414   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433   -0.1862   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.7906   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -2.1825   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    1.1886   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    1.9828   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.3433    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    3.4285   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    4.8970   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    1.5010   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -3.0703   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -5.0004    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -2.8347    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.6989    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -0.4877   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066    1.4264   -3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212    1.2794    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -0.7895    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.2615    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242    2.9291    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.0809    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    3.1695    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    0.6950    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848   -2.0138   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480   -2.6651    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363   -2.4640   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767   -2.6362   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2655    1.5343   -0.8535 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  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 35  3  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 34 55  1  0
 34 56  1  0
 34 57  1  0
 36 58  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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   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       4.001  -5.390   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       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -5.390   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      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3    8   14                                                       
CONECT    4    8   15                                                       
CONECT    5    9   10                                                       
CONECT    6    9   13                                                       
CONECT    7   11   12                                                       
CONECT    8    3    4   12                                                  
CONECT    9    5    6   34                                                  
CONECT   10    5   16   24                                                  
CONECT   11    7   16   25                                                  
CONECT   12    7    8   35                                                  
CONECT   13    6   16   35                                                  
CONECT   14    3   17   32                                                  
CONECT   15    4   17   33                                                  
CONECT   16   10   11   13                                                  
CONECT   17   14   15   26                                                  
CONECT   18   19   20   27                                                  
CONECT   19   18   21   28                                                  
CONECT   20   18   23   29                                                  
CONECT   21   19   22   36                                                  
CONECT   22   21   30   31                                                  
CONECT   23   20   34   36                                                  
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   22                                                            
CONECT   32    1   14                                                       
CONECT   33    2   15                                                       
CONECT   34    9   23                                                       
CONECT   35   12   13                                                       
CONECT   36   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0033894
HETATM    1  C1  UNL     1       3.653   3.804  -0.335  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.935   3.209  -0.479  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.002   1.825  -0.485  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.900   1.019  -0.360  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.961  -0.356  -0.366  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.703  -1.115  -0.224  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.679  -2.493  -0.219  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.477  -3.158  -0.083  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.390  -4.414  -0.072  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.289  -2.459   0.049  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.926  -3.092   0.187  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.991  -4.478   0.196  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.073  -2.336   0.314  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.018  -0.944   0.306  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.212  -0.271   0.440  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.390   1.120   0.458  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.259   1.440  -0.582  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.310   0.539  -0.520  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.175   0.650  -1.749  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.172  -0.077  -1.882  1.00  0.00           O  
HETATM   21  O7  UNL     1      -5.833   1.574  -2.718  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.138   0.636   0.713  1.00  0.00           C  
HETATM   23  O8  UNL     1      -6.691  -0.646   0.945  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.421   1.050   1.944  1.00  0.00           C  
HETATM   25  O9  UNL     1      -6.140   2.136   2.501  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.020   1.509   1.765  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.902   2.913   1.871  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.785  -0.363   0.167  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.394  -1.083   0.036  1.00  0.00           C  
HETATM   30  O11 UNL     1       1.557  -0.492  -0.096  1.00  0.00           O  
HETATM   31  C20 UNL     1       5.177  -0.941  -0.503  1.00  0.00           C  
HETATM   32  C21 UNL     1       6.343  -0.186  -0.635  1.00  0.00           C  
HETATM   33  O12 UNL     1       7.569  -0.791  -0.773  1.00  0.00           O  
HETATM   34  C22 UNL     1       7.742  -2.182  -0.791  1.00  0.00           C  
HETATM   35  C23 UNL     1       6.240   1.189  -0.625  1.00  0.00           C  
HETATM   36  O13 UNL     1       7.365   1.983  -0.752  1.00  0.00           O  
HETATM   37  H1  UNL     1       3.208   3.343   0.595  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.039   3.428  -1.178  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.688   4.897  -0.272  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.925   1.501  -0.251  1.00  0.00           H  
HETATM   41  H5  UNL     1       3.581  -3.070  -0.320  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.830  -5.000   0.291  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.029  -2.835   0.423  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.454   1.699   0.353  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.844  -0.488  -0.606  1.00  0.00           H  
HETATM   46  H10 UNL     1      -6.007   1.426  -3.723  1.00  0.00           H  
HETATM   47  H11 UNL     1      -7.021   1.279   0.484  1.00  0.00           H  
HETATM   48  H12 UNL     1      -7.511  -0.789   0.443  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.474   0.262   2.753  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.824   2.929   1.979  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.382   1.081   2.575  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.191   3.169   2.513  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.707   0.695   0.157  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.285  -2.014  -0.514  1.00  0.00           H  
HETATM   55  H19 UNL     1       7.648  -2.665   0.193  1.00  0.00           H  
HETATM   56  H20 UNL     1       8.736  -2.464  -1.217  1.00  0.00           H  
HETATM   57  H21 UNL     1       6.977  -2.636  -1.466  1.00  0.00           H  
HETATM   58  H22 UNL     1       8.266   1.534  -0.853  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   40
CONECT    5    6   31   31
CONECT    6    7    7   30
CONECT    7    8   41
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   42
CONECT   13   14   14   43
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   26   44
CONECT   17   18
CONECT   18   19   22   45
CONECT   19   20   20   21
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   52
CONECT   28   29   29   53
CONECT   29   30
CONECT   31   32   54
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   55   56   57
CONECT   35   36
CONECT   36   58
END

HMDB0033894
     RDKit          3D
Tricin 7-glucuronoside
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.6533    3.8038   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    3.2089   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    1.8247   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    1.0190   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -0.3555   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -1.1151   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -2.4930   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -3.1581   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -4.4140   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -2.4591    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -3.0919    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -4.4784    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -2.3359    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.9439    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -0.2706    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.1200    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    1.4397   -0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    0.5385   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    0.6496   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715   -0.0769   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329    1.5741   -2.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    0.6357    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.6461    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    1.0496    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    2.1361    2.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.5090    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    2.9129    1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -0.3625    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.0830    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -0.4917   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   -0.9414   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433   -0.1862   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.7906   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -2.1825   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    1.1886   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    1.9828   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.3433    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    3.4285   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    4.8970   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    1.5010   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -3.0703   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -5.0004    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -2.8347    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.6989    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -0.4877   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066    1.4264   -3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212    1.2794    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -0.7895    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.2615    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242    2.9291    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.0809    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    3.1695    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    0.6950    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848   -2.0138   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480   -2.6651    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363   -2.4640   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767   -2.6362   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2655    1.5343   -0.8535 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  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 35  3  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 34 55  1  0
 34 56  1  0
 34 57  1  0
 36 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tricin 7-glucuronide	HMDB
3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₂O₁₃

Average Molecular Weight

506.413

Monoisotopic Molecular Weight

506.10604079

IUPAC Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

32769-02-1

SMILES

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

InChI Identifier

InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)

InChI Key

HJWFFBNADKDQPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	1.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.74	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.93 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.44	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.85 m³·mol⁻¹	ChemAxon
Polarizability	48.23 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]+	216.867	31661259
DarkChem	[M-H]-	216.031	31661259
DeepCCS	[M+H]+	204.049	30932474
DeepCCS	[M-H]-	201.654	30932474
DeepCCS	[M-2H]-	234.537	30932474
DeepCCS	[M+Na]+	209.962	30932474
AllCCS	[M+H]+	214.3	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	216.2	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	214.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-glucuronoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	6108.6	Standard polar	33892256
Tricin 7-glucuronoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	4344.4	Standard non polar	33892256
Tricin 7-glucuronoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	4780.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-glucuronoside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4567.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4623.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4636.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4658.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4660.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4608.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4378.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4453.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4459.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4476.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4464.3	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4479.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4468.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4397.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4418.3	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4426.7	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4451.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4448.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4417.3	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4462.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4446.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4282.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4333.3	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4336.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4348.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4330.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4306.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4308.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4326.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4353.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4371.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4354.5	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4248.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4350.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4292.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4279.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4297.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4300.5	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4315.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4308.8	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4323.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4242.7	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)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	4276.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4258.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4298.8	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4252.5	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4247.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	4306.5	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4244.3	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4230.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4229.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4229.3	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4239.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	4268.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	4302.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	4270.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,5TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[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	4204.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,5TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[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	4248.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,5TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[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	4191.7	Semi standard non polar	33892256
Tricin 7-glucuronoside,5TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)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	4195.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,5TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	4262.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,5TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[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	4229.3	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4848.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4907.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4951.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4985.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4975.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4928.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4913.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4971.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4995.0	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5005.5	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4988.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5032.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4979.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4899.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4885.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4934.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4917.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4956.8	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4959.7	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5024.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4971.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5029.5	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)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	5031.8	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5073.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5091.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5067.2	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5064.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5059.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5086.4	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)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)C4O)C=C3O2)=CC(OC)=C1O	5072.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	5088.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)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	5078.7	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4997.5	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	5080.7	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5047.5	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5011.8	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	5015.1	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	5040.6	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[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	5027.7	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)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	5003.9	Semi standard non polar	33892256
Tricin 7-glucuronoside,3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)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	5002.7	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-glucuronoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0550-8104900000-b61ca1840e4b231d6f49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-glucuronoside GC-MS (2 TMS) - 70eV, Positive	splash10-052r-9200057000-d71d20b5fb23f79da23b	2017-10-06	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-glucuronoside 6V, Positive-QTOF	splash10-053r-0009040000-15d81f888df2d66b1390	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricin 7-glucuronoside 6V, Negative-QTOF	splash10-06vi-0219050000-7f1d37ababd0078dcd4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricin 7-glucuronoside 6V, Positive-QTOF	splash10-053r-0009040000-caf8d5a11da7d1eda8d3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 10V, Positive-QTOF	splash10-0540-0109540000-6c6927421ee0c1c1e41a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 20V, Positive-QTOF	splash10-001i-0009100000-98aec276ae04aec94a36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 40V, Positive-QTOF	splash10-0159-1219000000-fde9efeb724d1c1c8b7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 10V, Negative-QTOF	splash10-0a6r-1208690000-37789c4b9e6af690ea44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 20V, Negative-QTOF	splash10-01t9-1119300000-0ce280ba3a72d1a50b64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 40V, Negative-QTOF	splash10-03fr-2029000000-41e97777f7315bf3d1d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 10V, Negative-QTOF	splash10-056r-0009060000-62e01741c120ac5b63b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 20V, Negative-QTOF	splash10-004i-0009000000-e320e5658aba8afccb33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 40V, Negative-QTOF	splash10-004i-0009000000-4d2fa5fce0765e334b97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 10V, Positive-QTOF	splash10-053r-0009040000-6ccec08a5d791e7eb778	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 20V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-glucuronoside 40V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-24	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

FDB012089

KNApSAcK ID

C00004464

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977751

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-glucuronoside (HMDB0033894)

MOL for HMDB0033894 (Tricin 7-glucuronoside)

3D MOL for HMDB0033894 (Tricin 7-glucuronoside)

3D SDF for HMDB0033894 (Tricin 7-glucuronoside)

3D-SDF for HMDB0033894 (Tricin 7-glucuronoside)

PDB for HMDB0033894 (Tricin 7-glucuronoside)

3D PDB for HMDB0033894 (Tricin 7-glucuronoside)

SMILES for HMDB0033894 (Tricin 7-glucuronoside)

INCHI for HMDB0033894 (Tricin 7-glucuronoside)

Structure for HMDB0033894 (Tricin 7-glucuronoside)

3D Structure for HMDB0033894 (Tricin 7-glucuronoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra