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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:20 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038825

Secondary Accession Numbers

HMDB38825

Metabolite Identification

Common Name

3',8-Dimethoxyapigenin 7-glucoside

Description

3',8-Dimethoxyapigenin 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3',8-Dimethoxyapigenin 7-glucoside has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 3',8-dimethoxyapigenin 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',8-Dimethoxyapigenin 7-glucoside.

Structure

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

  Mrv0541 05061310412D          

 35 38  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289    0.8250    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    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
    1.4289    0.0000    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    7.1447    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  2  0  0  0  0
 27 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  1  1  0  0  0  0
 31 14  1  0  0  0  0
 32  2  1  0  0  0  0
 32 21  1  0  0  0  0
 33 13  1  0  0  0  0
 33 22  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 16  1  0  0  0  0
 35 23  1  0  0  0  0
M  END

HMDB0038825
     RDKit          3D
3',8-Dimethoxyapigenin 7-glucoside
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.4990   -0.3454    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962   -0.5316   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242   -0.5029   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -0.2889   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -0.2565   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.0387    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.1573    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    0.3664    2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    0.5395    3.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.3760    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.5802    2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.7827    3.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.5779    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.3816    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    0.3708   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.5461    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.6371   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746   -0.5399    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.9231    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -2.4158   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    0.3303   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -0.1670   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862    1.7083   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    2.2279    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    1.7255   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    2.8806    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    0.1780   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.0210   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -1.3193   -2.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.1718    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.0219   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.4496   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -0.6595   -2.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -0.6913   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755   -0.9052   -3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -0.1264    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442    0.5312    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459   -1.2370    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   -0.1438    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.1588    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.8356    4.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.7407    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.7078    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -0.0285    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -2.6007    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4539   -1.8769    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -2.7039   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740    0.4142   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -0.0045   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    2.3138   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    3.1835    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713    1.7928   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    3.2144   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -2.0759   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.5809   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.4262   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -0.4270   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719   -0.8103   -3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012   -1.0372   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 31  6  1  0
 30 10  1  0
 25 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  1  0
M  END

  Mrv0541 05061310412D          

 35 38  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289    0.8250    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    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
    1.4289    0.0000    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    7.1447    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  2  0  0  0  0
 27 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  1  1  0  0  0  0
 31 14  1  0  0  0  0
 32  2  1  0  0  0  0
 32 21  1  0  0  0  0
 33 13  1  0  0  0  0
 33 22  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 16  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038825

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

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

> <INCHI_KEY>
XXUHDKDDHQURGH-UHFFFAOYSA-N

> <FORMULA>
C23H24O12

> <MOLECULAR_WEIGHT>
492.4295

> <EXACT_MASS>
492.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
48.043062888559845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.1232785089999999

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.42513353381614

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.807988328130039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981799

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997

> <JCHEM_REFRACTIVITY>
117.98469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038825
     RDKit          3D
3',8-Dimethoxyapigenin 7-glucoside
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.4990   -0.3454    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962   -0.5316   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242   -0.5029   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -0.2889   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -0.2565   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.0387    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.1573    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    0.3664    2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    0.5395    3.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.3760    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.5802    2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.7827    3.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.5779    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.3816    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    0.3708   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.5461    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.6371   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746   -0.5399    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.9231    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -2.4158   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    0.3303   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -0.1670   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862    1.7083   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    2.2279    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    1.7255   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    2.8806    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    0.1780   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.0210   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -1.3193   -2.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.1718    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.0219   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.4496   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -0.6595   -2.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -0.6913   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755   -0.9052   -3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -0.1264    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442    0.5312    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459   -1.2370    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   -0.1438    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.1588    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.8356    4.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.7407    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.7078    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -0.0285    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -2.6007    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4539   -1.8769    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -2.7039   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740    0.4142   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -0.0045   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    2.3138   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    3.1835    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713    1.7928   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    3.2144   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -2.0759   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.5809   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.4262   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -0.4270   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719   -0.8103   -3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012   -1.0372   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 31  6  1  0
 30 10  1  0
 25 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    9   14                                                       
CONECT    6   11   13                                                       
CONECT    7   12   15                                                       
CONECT    8   16   24                                                       
CONECT    9    3    5   13                                                  
CONECT   10    4   14   25                                                  
CONECT   11    6   17   26                                                  
CONECT   12    7   17   27                                                  
CONECT   13    6    9   33                                                  
CONECT   14    5   10   31                                                  
CONECT   15    7   21   34                                                  
CONECT   16    8   18   35                                                  
CONECT   17   11   12   22                                                  
CONECT   18   16   19   28                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   23   30                                                  
CONECT   21   15   22   32                                                  
CONECT   22   17   21   33                                                  
CONECT   23   20   34   35                                                  
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31    1   14                                                       
CONECT   32    2   21                                                       
CONECT   33   13   22                                                       
CONECT   34   15   23                                                       
CONECT   35   16   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0038825
HETATM    1  C1  UNL     1       8.499  -0.345   1.012  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.296  -0.532  -0.357  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.024  -0.503  -0.872  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.913  -0.289  -0.047  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.631  -0.256  -0.542  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.445  -0.039   0.267  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.496   0.157   1.617  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.356   0.366   2.393  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.477   0.540   3.628  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.142   0.376   1.782  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.004   0.580   2.521  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.031   0.783   3.873  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.221   0.578   1.828  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.262   0.382   0.481  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.420   0.371  -0.237  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.735   0.546   0.213  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.415  -0.637  -0.041  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.775  -0.540   0.248  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.381  -1.923   0.204  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.177  -2.416  -1.084  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.374   0.330  -0.838  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.978  -0.167  -2.062  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.786   1.708  -0.661  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.339   2.228   0.525  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.309   1.726  -0.524  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.933   2.881   0.162  1.00  0.00           O  
HETATM   27  C18 UNL     1      -0.076   0.178  -0.233  1.00  0.00           C  
HETATM   28  O10 UNL     1      -0.130  -0.021  -1.605  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.257  -1.319  -2.156  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.145   0.172   0.406  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.259  -0.022  -0.281  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.490  -0.450  -1.923  1.00  0.00           C  
HETATM   33  C22 UNL     1       5.588  -0.659  -2.728  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.872  -0.691  -2.228  1.00  0.00           C  
HETATM   35  O12 UNL     1       7.975  -0.905  -3.056  1.00  0.00           O  
HETATM   36  H1  UNL     1       9.592  -0.126   1.151  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.944   0.531   1.408  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.246  -1.237   1.628  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.060  -0.144   1.013  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.433   0.159   2.149  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.603   0.836   4.582  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.110   0.741   2.431  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.750   0.708   1.296  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.958  -0.028   1.216  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.874  -2.601   0.903  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.454  -1.877   0.480  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.001  -2.704  -1.531  1.00  0.00           H  
HETATM   48  H13 UNL     1      -7.474   0.414  -0.754  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.011  -0.005  -2.179  1.00  0.00           H  
HETATM   50  H15 UNL     1      -6.106   2.314  -1.539  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.089   3.184   0.601  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.871   1.793  -1.560  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.054   3.214  -0.095  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.235  -2.076  -1.323  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.593  -1.581  -2.810  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.245  -1.426  -2.674  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.484  -0.427  -2.332  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.472  -0.810  -3.810  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.801  -1.037  -4.044  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   32   32
CONECT    6    7    7   31
CONECT    7    8   40
CONECT    8    9    9   10
CONECT   10   11   11   30
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   14   42
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   43
CONECT   17   18
CONECT   18   19   21   44
CONECT   19   20   45   46
CONECT   20   47
CONECT   21   22   23   48
CONECT   22   49
CONECT   23   24   25   50
CONECT   24   51
CONECT   25   26   52
CONECT   26   53
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   54   55   56
CONECT   30   31
CONECT   32   33   57
CONECT   33   34   34   58
CONECT   34   35
CONECT   35   59
END

HMDB0038825
     RDKit          3D
3',8-Dimethoxyapigenin 7-glucoside
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.4990   -0.3454    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962   -0.5316   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242   -0.5029   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -0.2889   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -0.2565   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.0387    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.1573    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    0.3664    2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    0.5395    3.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.3760    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.5802    2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.7827    3.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.5779    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.3816    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    0.3708   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.5461    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.6371   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746   -0.5399    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.9231    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -2.4158   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    0.3303   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -0.1670   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862    1.7083   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    2.2279    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    1.7255   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    2.8806    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    0.1780   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.0210   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -1.3193   -2.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.1718    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.0219   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.4496   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -0.6595   -2.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -0.6913   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755   -0.9052   -3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -0.1264    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442    0.5312    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459   -1.2370    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   -0.1438    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.1588    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.8356    4.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.7407    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.7078    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -0.0285    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -2.6007    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4539   -1.8769    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -2.7039   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740    0.4142   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -0.0045   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    2.3138   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    3.1835    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713    1.7928   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    3.2144   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -2.0759   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.5809   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.4262   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -0.4270   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719   -0.8103   -3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012   -1.0372   -4.0439 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
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  1 36  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Hydroxyluteolin 8,3'-dimethyl ether 7-glucoside	HMDB

Chemical Formula

C₂₃H₂₄O₁₂

Average Molecular Weight

492.4295

Monoisotopic Molecular Weight

492.126776232

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

135043-85-5

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

InChI Identifier

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

InChI Key

XXUHDKDDHQURGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038825)
Cytoplasm (HMDB: HMDB0038825)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038825)

Source

Exogenous

Exogenous (HMDB: HMDB0038825)

Food

Food (HMDB: HMDB0038825)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0038825)
Poaceae (HMDB: HMDB0038825)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038825)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	325 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	0.67	ALOGPS
logP	0.12	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.98 m³·mol⁻¹	ChemAxon
Polarizability	48.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.375	31661259
DarkChem	[M-H]-	213.402	31661259
DeepCCS	[M+H]+	204.579	30932474
DeepCCS	[M-H]-	202.183	30932474
DeepCCS	[M-2H]-	235.066	30932474
DeepCCS	[M+Na]+	210.491	30932474
AllCCS	[M+H]+	213.0	32859911
AllCCS	[M+H-H2O]+	210.9	32859911
AllCCS	[M+NH4]+	214.9	32859911
AllCCS	[M+Na]+	215.5	32859911
AllCCS	[M-H]-	210.7	32859911
AllCCS	[M+Na-2H]-	211.6	32859911
AllCCS	[M+HCOO]-	212.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',8-Dimethoxyapigenin 7-glucoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	5514.8	Standard polar	33892256
3',8-Dimethoxyapigenin 7-glucoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	4363.6	Standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	4608.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',8-Dimethoxyapigenin 7-glucoside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4489.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O	4480.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O	4454.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4453.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4466.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O	4479.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4314.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O	4287.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4287.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4291.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4289.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4321.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4278.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4325.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4329.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4304.0	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4338.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O	4298.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O	4313.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4298.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4321.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4146.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4201.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O	4134.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4135.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4140.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4158.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4208.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4174.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4118.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4127.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4180.0	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4166.2	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4131.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4157.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4151.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4193.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4153.0	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4209.0	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4177.0	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4192.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4060.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4117.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4036.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4073.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4045.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4122.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4045.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4067.0	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4061.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4058.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4070.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4070.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4094.2	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4134.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4107.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,5TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4026.4	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,5TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4044.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,5TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4023.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,5TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4011.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,5TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4094.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,5TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4030.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4733.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O	4738.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O	4746.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4742.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4741.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O	4720.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4799.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O	4814.0	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4792.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4799.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4814.4	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4811.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4794.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4775.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4791.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4777.2	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4785.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O	4766.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O	4780.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4783.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4783.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4865.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4870.4	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O	4854.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4865.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4853.6	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4855.9	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4880.4	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4861.8	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O	4864.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4875.2	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4865.2	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4893.7	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4875.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4883.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4868.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4849.3	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4856.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4861.1	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4854.5	Semi standard non polar	33892256
3',8-Dimethoxyapigenin 7-glucoside,3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4861.9	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',8-Dimethoxyapigenin 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-9302800000-e48fb4cf2805e2738354	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7400029000-5fcd85e430fa037cec5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 10V, Positive-QTOF	splash10-001l-0109600000-9ba93c12f6e5899e583b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 20V, Positive-QTOF	splash10-001i-0009100000-754a3963a552269cfb07	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 40V, Positive-QTOF	splash10-014i-1219000000-5f48faf00e2b1114824d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 10V, Negative-QTOF	splash10-002f-1205900000-ee27c9bbf700da49cb72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 20V, Negative-QTOF	splash10-03fr-1119300000-ef6831a3d03e2b5a2f02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 40V, Negative-QTOF	splash10-03di-2029000000-783de28f58f95717658d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 10V, Positive-QTOF	splash10-001l-0009400000-be579c232234ba9f5c1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 20V, Positive-QTOF	splash10-001i-0009100000-e86b953a94613e5b6677	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 40V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 10V, Negative-QTOF	splash10-0006-0000900000-612323284da31696a3e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 20V, Negative-QTOF	splash10-002f-0005900000-8acfaca492d0190ca324	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dimethoxyapigenin 7-glucoside 40V, Negative-QTOF	splash10-004i-0009100000-36bdf22b25605be32227	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018254

KNApSAcK ID

C00004436

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

14825845

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',8-Dimethoxyapigenin 7-glucoside (HMDB0038825)

MOL for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

3D MOL for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

3D SDF for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

3D-SDF for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

PDB for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

3D PDB for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

SMILES for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

INCHI for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

Structure for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

3D Structure for HMDB0038825 (3',8-Dimethoxyapigenin 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra