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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:26:47 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039904

Secondary Accession Numbers

HMDB39904

Metabolite Identification

Common Name

3'-Methoxytricetin 7-glucuronide

Description

3'-Methoxytricetin 7-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review a significant number of articles have been published on 3'-Methoxytricetin 7-glucuronide.

Structure

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


  Mrv0541 05061311282D          

 35 38  0  0  0  0            999 V2000
    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
    6.4302   -0.4125    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
    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    0.0000    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
    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
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32  1  1  0  0  0  0
 32 14  1  0  0  0  0
 33  8  1  0  0  0  0
 33 22  1  0  0  0  0
 34 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 20  1  0  0  0  0
 35 22  1  0  0  0  0
M  END

HMDB0039904
     RDKit          3D
3'-Methoxytricetin 7-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    8.4012    0.1401    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    0.0999   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    0.0584   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    0.0553   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.0151   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.0119    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    0.0491    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.0460    2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0794    3.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    0.0033    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.0036    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.0343    3.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.0470    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.0846    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.1275   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.1419    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -1.2807   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -1.3670   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -1.6411   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037   -1.7521   -2.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9630   -1.7723   -1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.2222    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7425   -0.2755    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003    1.1244    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311    1.7652   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    1.0701   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    1.0155   -1.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.0769   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.0332    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.0282   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -0.0238   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -0.0210   -2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142   -0.0600   -4.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    0.0198   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    0.0203   -3.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    0.9302    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4483    0.4317    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.8688    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.0869    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.0835    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.0283    4.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -0.0514    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -0.1145    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -2.2902    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5986   -1.2306   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -0.4050    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0224   -1.0898    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    1.7686    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    2.4292   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    2.0125   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    1.8311   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -0.1055   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.0558   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -0.0905   -4.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    0.0507   -2.6044 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
 32 34  2  0
 34 35  1  0
 34  3  1  0
 30  6  1  0
 29 10  1  0
 26 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
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 33 54  1  0
 35 55  1  0
M  END


  Mrv0541 05061311282D          

 35 38  0  0  0  0            999 V2000
    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
    6.4302   -0.4125    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
    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    0.0000    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
    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
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32  1  1  0  0  0  0
 32 14  1  0  0  0  0
 33  8  1  0  0  0  0
 33 22  1  0  0  0  0
 34 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 20  1  0  0  0  0
 35 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039904

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O13/c1-32-14-3-7(2-11(25)16(14)26)12-6-10(24)15-9(23)4-8(5-13(15)34-12)33-22-19(29)17(27)18(28)20(35-22)21(30)31/h2-6,17-20,22-23,25-29H,1H3,(H,30,31)

> <INCHI_KEY>
VIYRBNJECSXYSN-UHFFFAOYSA-N

> <FORMULA>
C22H20O13

> <MOLECULAR_WEIGHT>
492.3864

> <EXACT_MASS>
492.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
46.264804386350605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.2976589910000007

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.40310816165376

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7391969242108276

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
113.36979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039904
     RDKit          3D
3'-Methoxytricetin 7-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    8.4012    0.1401    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    0.0999   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    0.0584   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    0.0553   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.0151   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.0119    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    0.0491    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.0460    2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0794    3.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    0.0033    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.0036    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.0343    3.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.0470    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.0846    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.1275   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.1419    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -1.2807   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -1.3670   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -1.6411   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037   -1.7521   -2.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9630   -1.7723   -1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.2222    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7425   -0.2755    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003    1.1244    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311    1.7652   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    1.0701   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    1.0155   -1.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.0769   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.0332    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.0282   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -0.0238   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -0.0210   -2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142   -0.0600   -4.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    0.0198   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    0.0203   -3.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    0.9302    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4483    0.4317    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.8688    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.0869    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.0835    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.0283    4.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -0.0514    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -0.1145    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -2.2902    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5986   -1.2306   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -0.4050    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0224   -1.0898    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    1.7686    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    2.4292   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    2.0125   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    1.8311   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -0.1055   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.0558   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -0.0905   -4.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    0.0507   -2.6044 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
 32 34  2  0
 34 35  1  0
 34  3  1  0
 30  6  1  0
 29 10  1  0
 26 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
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 33 54  1  0
 35 55  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      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337   0.000   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      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       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    7   11                                                       
CONECT    3    7   14                                                       
CONECT    4    8    9                                                       
CONECT    5    8   13                                                       
CONECT    6   10   12                                                       
CONECT    7    2    3   12                                                  
CONECT    8    4    5   33                                                  
CONECT    9    4   15   23                                                  
CONECT   10    6   15   24                                                  
CONECT   11    2   16   25                                                  
CONECT   12    6    7   34                                                  
CONECT   13    5   15   34                                                  
CONECT   14    3   16   32                                                  
CONECT   15    9   10   13                                                  
CONECT   16   11   14   26                                                  
CONECT   17   18   19   27                                                  
CONECT   18   17   20   28                                                  
CONECT   19   17   22   29                                                  
CONECT   20   18   21   35                                                  
CONECT   21   20   30   31                                                  
CONECT   22   19   33   35                                                  
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   21                                                            
CONECT   31   21                                                            
CONECT   32    1   14                                                       
CONECT   33    8   22                                                       
CONECT   34   12   13                                                       
CONECT   35   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0039904
HETATM    1  C1  UNL     1       8.401   0.140   1.165  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.246   0.100  -0.233  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.996   0.058  -0.823  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.837   0.055  -0.031  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.604   0.015  -0.584  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.389   0.012   0.238  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.412   0.049   1.615  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.269   0.046   2.386  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.272   0.079   3.634  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.061   0.003   1.722  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.142  -0.004   2.397  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.095   0.034   3.781  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.310  -0.047   1.678  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.355  -0.085   0.305  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.535  -0.128  -0.389  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.832  -0.142   0.076  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.458  -1.281  -0.408  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.786  -1.367  -0.117  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.599  -1.641  -1.347  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.004  -1.752  -2.428  1.00  0.00           O  
HETATM   21  O7  UNL     1      -7.963  -1.772  -1.322  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.339  -0.222   0.672  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.742  -0.275   0.555  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.900   1.124   0.210  1.00  0.00           C  
HETATM   25  O9  UNL     1      -6.831   1.765  -0.601  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.566   1.070  -0.472  1.00  0.00           C  
HETATM   27  O10 UNL     1      -4.737   1.015  -1.840  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.140  -0.077  -0.347  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.084  -0.033   0.339  1.00  0.00           C  
HETATM   30  O11 UNL     1       2.204  -0.028  -0.344  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.478  -0.024  -1.955  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.610  -0.021  -2.741  1.00  0.00           C  
HETATM   33  O12 UNL     1       5.514  -0.060  -4.142  1.00  0.00           O  
HETATM   34  C22 UNL     1       6.873   0.020  -2.188  1.00  0.00           C  
HETATM   35  O13 UNL     1       7.987   0.020  -3.047  1.00  0.00           O  
HETATM   36  H1  UNL     1       7.763   0.930   1.636  1.00  0.00           H  
HETATM   37  H2  UNL     1       9.448   0.432   1.420  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.155  -0.869   1.581  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.999   0.087   1.041  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.375   0.083   2.154  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.005   0.028   4.262  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.240  -0.051   2.233  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.918  -0.114   1.157  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.925  -2.290   0.521  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.599  -1.231  -1.918  1.00  0.00           H  
HETATM   46  H11 UNL     1      -6.127  -0.405   1.760  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.022  -1.090   1.039  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.794   1.769   1.131  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.396   2.429  -1.201  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.025   2.012  -0.245  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.436   1.831  -2.294  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.134  -0.106  -1.422  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.492  -0.056  -2.395  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.597  -0.091  -4.573  1.00  0.00           H  
HETATM   55  H20 UNL     1       8.890   0.051  -2.604  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   31   31
CONECT    6    7    7   30
CONECT    7    8   40
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   14   42
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   26   43
CONECT   17   18
CONECT   18   19   22   44
CONECT   19   20   20   21
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   51
CONECT   28   29   29   52
CONECT   29   30
CONECT   31   32   53
CONECT   32   33   34   34
CONECT   33   54
CONECT   34   35
CONECT   35   55
END

HMDB0039904
     RDKit          3D
3'-Methoxytricetin 7-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    8.4012    0.1401    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    0.0999   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    0.0584   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    0.0553   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.0151   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.0119    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    0.0491    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.0460    2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0794    3.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    0.0033    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.0036    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.0343    3.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.0470    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.0846    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.1275   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.1419    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -1.2807   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -1.3670   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -1.6411   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037   -1.7521   -2.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9630   -1.7723   -1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.2222    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7425   -0.2755    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003    1.1244    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311    1.7652   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    1.0701   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    1.0155   -1.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.0769   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.0332    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.0282   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -0.0238   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -0.0210   -2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142   -0.0600   -4.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    0.0198   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    0.0203   -3.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    0.9302    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4483    0.4317    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.8688    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.0869    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.0835    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.0283    4.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -0.0514    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -0.1145    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -2.2902    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5986   -1.2306   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -0.4050    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0224   -1.0898    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    1.7686    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    2.4292   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    2.0125   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    1.8311   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -0.1055   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.0558   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -0.0905   -4.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    0.0507   -2.6044 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
 32 34  2  0
 34 35  1  0
 34  3  1  0
 30  6  1  0
 29 10  1  0
 26 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
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 33 54  1  0
 35 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₂H₂₀O₁₃

Average Molecular Weight

492.3864

Monoisotopic Molecular Weight

492.090390726

IUPAC Name

6-{[2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H20O13/c1-32-14-3-7(2-11(25)16(14)26)12-6-10(24)15-9(23)4-8(5-13(15)34-12)33-22-19(29)17(27)18(28)20(35-22)21(30)31/h2-6,17-20,22-23,25-29H,1H3,(H,30,31)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0039904)
Urine (HMDB: HMDB0039904)

Organ

Liver (HMDB: HMDB0039904)
Kidney (HMDB: HMDB0039904)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0039904)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039904)

Cellular substructure

Extracellular (HMDB: HMDB0039904)
Cytoplasm (HMDB: HMDB0039904)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039904)

Source

Endogenous

Endogenous (HMDB: HMDB0039904)

Plant

Plant (HMDB: HMDB0039904)
Fabaceae (HMDB: HMDB0039904)

Exogenous

Food

Food (HMDB: HMDB0039904)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0039904)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 220 °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	1.27 g/L	ALOGPS
logP	1.37	ALOGPS
logP	0.3	ChemAxon
logS	-2.6	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	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.37 m³·mol⁻¹	ChemAxon
Polarizability	46.26 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.091	31661259
DarkChem	[M-H]-	212.436	31661259
DeepCCS	[M+H]+	201.211	30932474
DeepCCS	[M-H]-	198.815	30932474
DeepCCS	[M-2H]-	231.698	30932474
DeepCCS	[M+Na]+	207.123	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.2	32859911
AllCCS	[M+NH4]+	212.3	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	207.6	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	209.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Methoxytricetin 7-glucuronide	COC1=CC(=CC(O)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	5976.1	Standard polar	33892256
3'-Methoxytricetin 7-glucuronide	COC1=CC(=CC(O)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	4371.1	Standard non polar	33892256
3'-Methoxytricetin 7-glucuronide	COC1=CC(=CC(O)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	4764.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4748.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	4632.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TMS,isomer #3	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(O)=C1O	4710.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TMS,isomer #4	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(O)=C1O	4717.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TMS,isomer #5	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(O)=C1O	4736.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TMS,isomer #6	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(O)=C1O	4731.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TMS,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)C=C3O2)=CC(O)=C1O	4661.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4517.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,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)C=C3O2)=CC(O)=C1O[Si](C)(C)C	4481.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #11	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(O)=C1O[Si](C)(C)C	4504.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,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)C4O)C=C3O2)=CC(O)=C1O	4496.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #13	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(O)=C1O	4482.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #14	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(O)=C1O	4476.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #15	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(O)=C1O	4513.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #16	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(O)=C1O	4534.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #17	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(O)=C1O	4560.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #18	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(O)=C1O	4573.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #19	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(O)=C1O	4539.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4533.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #20	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(O)=C1O	4578.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #21	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(O)=C1O	4555.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4526.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4528.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4554.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4479.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #7	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(O)=C1O[Si](C)(C)C	4448.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,isomer #8	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(O)=C1O[Si](C)(C)C	4471.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TMS,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)C=C3O2)=CC(O)=C1O[Si](C)(C)C	4472.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4342.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,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)C=C3O2)=CC(O[Si](C)(C)C)=C1O	4361.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #11	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(O[Si](C)(C)C)=C1O	4383.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,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)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4336.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #13	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(O[Si](C)(C)C)=C1O	4394.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,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)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4339.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #15	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4371.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #16	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(O)=C1O[Si](C)(C)C	4307.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #17	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(O)=C1O[Si](C)(C)C	4272.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #18	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(O)=C1O[Si](C)(C)C	4315.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #19	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(O)=C1O[Si](C)(C)C	4303.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4303.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #20	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(O)=C1O[Si](C)(C)C	4338.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #21	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(O)=C1O[Si](C)(C)C	4333.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #22	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(O)=C1O[Si](C)(C)C	4361.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #23	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(O)=C1O[Si](C)(C)C	4345.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #24	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(O)=C1O[Si](C)(C)C	4366.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #25	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(O)=C1O[Si](C)(C)C	4381.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #26	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(O)=C1O	4344.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #27	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(O)=C1O	4324.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #28	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(O)=C1O	4361.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #29	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(O)=C1O	4327.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4341.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #30	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(O)=C1O	4346.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #31	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(O)=C1O	4354.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #32	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(O)=C1O	4407.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #33	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(O)=C1O	4440.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #34	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(O)=C1O	4447.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #35	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(O)=C1O	4416.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4339.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #5	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4301.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #6	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(O[Si](C)(C)C)=C1O	4366.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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[Si](C)(C)C)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	4353.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #8	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(O[Si](C)(C)C)=C1O	4388.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TMS,isomer #9	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4324.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4276.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #10	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4255.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #11	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(O[Si](C)(C)C)=C1O	4295.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #12	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(O[Si](C)(C)C)=C1O	4325.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #13	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4271.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #14	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(O[Si](C)(C)C)=C1O	4298.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #15	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4255.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #16	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4292.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #17	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(O[Si](C)(C)C)=C1O	4298.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #18	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4274.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #19	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4294.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4285.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #20	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4304.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #21	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(O)=C1O[Si](C)(C)C	4263.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #22	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(O)=C1O[Si](C)(C)C	4277.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #23	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(O)=C1O[Si](C)(C)C	4259.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #24	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(O)=C1O[Si](C)(C)C	4239.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #25	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(O)=C1O[Si](C)(C)C	4244.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #26	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(O)=C1O[Si](C)(C)C	4257.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #27	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(O)=C1O[Si](C)(C)C	4286.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #28	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(O)=C1O[Si](C)(C)C	4318.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #29	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(O)=C1O[Si](C)(C)C	4296.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4271.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #30	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(O)=C1O[Si](C)(C)C	4300.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #31	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(O)=C1O	4263.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #32	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(O)=C1O	4296.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #33	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(O)=C1O	4273.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #34	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(O)=C1O	4271.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #35	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(O)=C1O	4359.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #4	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4232.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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[Si](C)(C)C)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	4242.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #6	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(O[Si](C)(C)C)=C1O	4247.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4226.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,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[Si](C)(C)C)C=C3O2)=CC(O[Si](C)(C)C)=C1O	4263.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,4TMS,isomer #9	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4252.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4238.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #10	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4229.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #11	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(O[Si](C)(C)C)=C1O	4280.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #12	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4249.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #13	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4283.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #14	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4249.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #15	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4263.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #16	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(O)=C1O[Si](C)(C)C	4228.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #17	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(O)=C1O[Si](C)(C)C	4268.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #18	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(O)=C1O[Si](C)(C)C	4226.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #19	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(O)=C1O[Si](C)(C)C	4219.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C)=C1O	4276.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #20	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(O)=C1O[Si](C)(C)C	4280.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #21	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(O)=C1O	4257.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4226.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #4	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(O[Si](C)(C)C)=C1O	4233.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #5	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4225.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4214.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,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[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(O[Si](C)(C)C)=C1O	4230.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #8	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4214.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,5TMS,isomer #9	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	4225.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	4995.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4931.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TBDMS,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)C4O)C=C3O2)=CC(O)=C1O	4956.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TBDMS,isomer #4	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(O)=C1O	5018.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TBDMS,isomer #5	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(O)=C1O	5043.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TBDMS,isomer #6	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(O)=C1O	5036.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,1TBDMS,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)C=C3O2)=CC(O)=C1O	4976.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	4995.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,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)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4996.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #11	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(O)=C1O[Si](C)(C)C(C)(C)C	4975.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,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)C4O)C=C3O2)=CC(O)=C1O	4980.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #13	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(O)=C1O	4971.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,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)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(O)=C1O	4998.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,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)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(O)=C1O	4997.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #16	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(O)=C1O	5020.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #17	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(O)=C1O	5047.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #18	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(O)=C1O	5062.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #19	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(O)=C1O	5035.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	5010.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #20	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(O)=C1O	5085.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #21	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(O)=C1O	5030.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	5001.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	5035.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	5026.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4948.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4957.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,isomer #8	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(O)=C1O[Si](C)(C)C(C)(C)C	4965.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,2TBDMS,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)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4946.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	5096.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #10	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(O[Si](C)(C)C(C)(C)C)=C1O	5057.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,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)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5063.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,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)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5004.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #13	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(O[Si](C)(C)C(C)(C)C)=C1O	5091.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,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)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5050.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #15	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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5036.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #16	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(O)=C1O[Si](C)(C)C(C)(C)C	5076.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #17	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(O)=C1O[Si](C)(C)C(C)(C)C	5034.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #18	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(O)=C1O[Si](C)(C)C(C)(C)C	5097.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #19	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(O)=C1O[Si](C)(C)C(C)(C)C	5050.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	5053.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5050.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #21	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(O)=C1O[Si](C)(C)C(C)(C)C	5075.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #22	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(O)=C1O[Si](C)(C)C(C)(C)C	5063.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #23	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(O)=C1O[Si](C)(C)C(C)(C)C	5033.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #24	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(O)=C1O[Si](C)(C)C(C)(C)C	5035.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #25	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(O)=C1O[Si](C)(C)C(C)(C)C	5063.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #26	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(O)=C1O	5052.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #27	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(O)=C1O	5069.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #28	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(O)=C1O	5063.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #29	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(O)=C1O	5037.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	5117.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #30	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(O)=C1O	5047.1	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #31	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(O)=C1O	5070.9	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #32	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(O)=C1O	5086.7	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #33	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(O)=C1O	5123.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #34	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(O)=C1O	5106.5	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #35	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(O)=C1O	5098.0	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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(O[Si](C)(C)C(C)(C)C)=C1O	5069.3	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #5	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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5048.2	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5069.8	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,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[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5087.4	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #8	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(O[Si](C)(C)C(C)(C)C)=C1O	5082.6	Semi standard non polar	33892256
3'-Methoxytricetin 7-glucuronide,3TBDMS,isomer #9	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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5047.5	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 - 3'-Methoxytricetin 7-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05di-9107600000-ff30fce1aa2ebfe48d06	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Methoxytricetin 7-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-9200157000-cba836e74aa781d12aab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Methoxytricetin 7-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Methoxytricetin 7-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 10V, Positive-QTOF	splash10-016u-0127900000-b7d8f0649978f78ad248	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 20V, Positive-QTOF	splash10-014j-0159100000-8bc1604acc05f7c3c55a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 40V, Positive-QTOF	splash10-000b-1495000000-f7ab091aa61b40a31911	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 10V, Negative-QTOF	splash10-00kg-1214900000-dbedde5d5a259dcff706	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 20V, Negative-QTOF	splash10-014j-2269500000-0231c46760cffa5de28c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 40V, Negative-QTOF	splash10-00kb-4195000000-fc2cd4fef582bd9c0413	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 10V, Positive-QTOF	splash10-014l-0009400000-ff62bbdf5cc82521d939	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 20V, Positive-QTOF	splash10-014i-0009000000-d4d9bcf99cd318117dc6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 40V, Positive-QTOF	splash10-014i-0009000000-d4d9bcf99cd318117dc6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 10V, Negative-QTOF	splash10-014l-0009600000-e4bb3f07c422988bb06a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 20V, Negative-QTOF	splash10-03xr-0009000000-5f97cb294f6fdd0ce36d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxytricetin 7-glucuronide 40V, Negative-QTOF	splash10-04i0-0009000000-2f91ab068502ac21acff	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019565

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977744

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 3'-Methoxytricetin 7-glucuronide (HMDB0039904)

MOL for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

3D MOL for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

3D SDF for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

3D-SDF for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

PDB for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

3D PDB for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

SMILES for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

INCHI for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

Structure for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

3D Structure for HMDB0039904 (3'-Methoxytricetin 7-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra