Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:09:46 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038817

Secondary Accession Numbers

HMDB38817

Metabolite Identification

Common Name

2'',6''-Di-O-acetylisoorientin

Description

2'',6''-Di-O-acetylisoorientin belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 2'',6''-Di-O-acetylisoorientin has been detected, but not quantified in, green vegetables and sorrels (Rumex acetosa). This could make 2'',6''-di-O-acetylisoorientin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'',6''-Di-O-acetylisoorientin.

Structure

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


  Mrv0541 05061310402D          

 38 41  0  0  0  0            999 V2000
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
   -2.8579    0.0000    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
    0.0000    2.4750    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
   -0.7145    1.2375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  9  2  0  0  0  0
 27 10  2  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  2  0  0  0  0
 31 15  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 36 25  1  0  0  0  0
 37 16  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 38 24  1  0  0  0  0
M  END

HMDB0038817
     RDKit          3D
2'',6''-Di-O-acetylisoorientin
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.4043   -4.4277    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -2.9862    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148   -2.4819    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -2.1849    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -0.8183    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -0.1488    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.2372    1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    0.8939    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    0.4633    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.8835    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.7177    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.3930    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.5753    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -1.1133   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.4206   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0731   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -2.4080   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -3.1080   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -2.4071   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791   -3.1073   -2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960   -1.0743   -2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291   -0.3883   -2.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.4095   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.9071   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    1.5312   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    2.7445   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.7746   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    1.2889    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    2.6060    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    2.0851    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    2.1972   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    3.3350   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    3.3693   -2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    4.4047   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    2.0921    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    3.3821    1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.2979    2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    1.3936    2.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095   -5.0808    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -4.5786    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954   -4.6795   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -0.6830    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -0.3366    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -0.6419    3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.0108    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.6943    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -2.4398    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -2.9691   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754   -4.1460   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507   -2.6905   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    0.5806   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    0.6637   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.5475   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.4002   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    3.0276    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    4.4348   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    3.0720   -3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    2.7279   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    1.5721    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.4785    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    1.7529    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    2.2691    2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  6  1  0
 28  9  1  0
 27 13  1  0
 23 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 29 54  1  0
 30 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
M  END


  Mrv0541 05061310402D          

 38 41  0  0  0  0            999 V2000
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
   -2.8579    0.0000    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
    0.0000    2.4750    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
   -0.7145    1.2375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  9  2  0  0  0  0
 27 10  2  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  2  0  0  0  0
 31 15  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 36 25  1  0  0  0  0
 37 16  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038817

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3

> <INCHI_KEY>
JBEPAVBUODEETF-UHFFFAOYSA-N

> <FORMULA>
C25H24O13

> <MOLECULAR_WEIGHT>
532.4503

> <EXACT_MASS>
532.121690854

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.63705211221632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
0.5280537276666661

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.489442699289135

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196316842455729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646155253134829

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
126.31609999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038817
     RDKit          3D
2'',6''-Di-O-acetylisoorientin
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.4043   -4.4277    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -2.9862    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148   -2.4819    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -2.1849    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -0.8183    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -0.1488    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.2372    1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    0.8939    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    0.4633    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.8835    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.7177    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.3930    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.5753    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -1.1133   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.4206   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0731   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -2.4080   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -3.1080   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -2.4071   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791   -3.1073   -2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960   -1.0743   -2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291   -0.3883   -2.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.4095   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.9071   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    1.5312   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    2.7445   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.7746   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    1.2889    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    2.6060    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    2.0851    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    2.1972   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    3.3350   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    3.3693   -2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    4.4047   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    2.0921    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    3.3821    1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.2979    2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    1.3936    2.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095   -5.0808    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -4.5786    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954   -4.6795   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -0.6830    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -0.3366    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -0.6419    3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.0108    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.6943    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -2.4398    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -2.9691   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754   -4.1460   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507   -2.6905   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    0.5806   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    0.6637   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.5475   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.4002   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    3.0276    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    4.4348   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    3.0720   -3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    2.7279   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    1.5721    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.4785    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    1.7529    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    2.2691    2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  6  1  0
 28  9  1  0
 27 13  1  0
 23 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 29 54  1  0
 30 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  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      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4   11                                                       
CONECT    4    3   12                                                       
CONECT    5   11   13                                                       
CONECT    6   14   16                                                       
CONECT    7   15   17                                                       
CONECT    8   18   35                                                       
CONECT    9    1   26   35                                                  
CONECT   10    2   27   36                                                  
CONECT   11    3    5   16                                                  
CONECT   12    4   13   28                                                  
CONECT   13    5   12   29                                                  
CONECT   14    6   19   30                                                  
CONECT   15    7   20   31                                                  
CONECT   16    6   11   37                                                  
CONECT   17    7   19   37                                                  
CONECT   18    8   21   38                                                  
CONECT   19   14   17   22                                                  
CONECT   20   15   22   24                                                  
CONECT   21   18   23   32                                                  
CONECT   22   19   20   33                                                  
CONECT   23   21   25   34                                                  
CONECT   24   20   25   38                                                  
CONECT   25   23   24   36                                                  
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35    8    9                                                       
CONECT   36   10   25                                                       
CONECT   37   16   17                                                       
CONECT   38   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0038817
HETATM    1  C1  UNL     1      -5.404  -4.428   0.550  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.582  -2.986   0.885  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.715  -2.482   0.708  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.565  -2.185   1.378  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.792  -0.818   1.680  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.545  -0.149   2.199  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.568  -0.237   1.205  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.725   0.894   1.279  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.388   0.463   0.837  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.018  -0.884   0.997  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.005  -1.718   1.571  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.176  -1.393   0.647  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.134  -0.575   0.088  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.285  -1.113  -0.245  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.275  -0.421  -0.793  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.530  -1.073  -1.143  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.679  -2.408  -0.840  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.819  -3.108  -1.159  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.814  -2.407  -1.801  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.979  -3.107  -2.131  1.00  0.00           O  
HETATM   21  C15 UNL     1       7.696  -1.074  -2.117  1.00  0.00           C  
HETATM   22  O7  UNL     1       8.729  -0.388  -2.772  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.540  -0.409  -1.781  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.020   0.907  -0.991  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.825   1.531  -0.660  1.00  0.00           C  
HETATM   26  O8  UNL     1       2.644   2.745  -0.861  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.832   0.775  -0.097  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.581   1.289   0.276  1.00  0.00           C  
HETATM   29  O9  UNL     1       0.315   2.606   0.095  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.348   2.085   0.734  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.422   2.197  -0.679  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.234   3.335  -1.418  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.315   3.369  -2.901  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.977   4.405  -0.758  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.819   2.092   1.244  1.00  0.00           C  
HETATM   36  O12 UNL     1      -4.253   3.382   1.478  1.00  0.00           O  
HETATM   37  C25 UNL     1      -3.885   1.298   2.500  1.00  0.00           C  
HETATM   38  O13 UNL     1      -5.202   1.394   2.997  1.00  0.00           O  
HETATM   39  H1  UNL     1      -5.709  -5.081   1.377  1.00  0.00           H  
HETATM   40  H2  UNL     1      -4.289  -4.579   0.452  1.00  0.00           H  
HETATM   41  H3  UNL     1      -5.895  -4.679  -0.390  1.00  0.00           H  
HETATM   42  H4  UNL     1      -5.673  -0.683   2.348  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.056  -0.337   0.716  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.267  -0.642   3.146  1.00  0.00           H  
HETATM   45  H7  UNL     1      -1.590   1.011   2.427  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.820  -2.694   1.721  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.400  -2.440   0.796  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.882  -2.969  -0.325  1.00  0.00           H  
HETATM   49  H11 UNL     1       6.875  -4.146  -0.895  1.00  0.00           H  
HETATM   50  H12 UNL     1       9.751  -2.690  -2.595  1.00  0.00           H  
HETATM   51  H13 UNL     1       8.633   0.581  -2.997  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.453   0.664  -2.040  1.00  0.00           H  
HETATM   53  H15 UNL     1       4.774   1.547  -1.431  1.00  0.00           H  
HETATM   54  H16 UNL     1       0.702   3.400  -0.245  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.958   3.028   1.131  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.482   4.435  -3.222  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.329   3.072  -3.361  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.102   2.728  -3.284  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.449   1.572   0.472  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.149   3.478   1.029  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.232   1.753   3.260  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.579   2.269   2.726  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   42   43
CONECT    6    7   37   44
CONECT    7    8
CONECT    8    9   30   45
CONECT    9   10   10   28
CONECT   10   11   12
CONECT   11   46
CONECT   12   13   13   47
CONECT   13   14   27
CONECT   14   15
CONECT   15   16   24   24
CONECT   16   17   17   23
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20   21
CONECT   20   50
CONECT   21   22   23   23
CONECT   22   51
CONECT   23   52
CONECT   24   25   53
CONECT   25   26   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   54
CONECT   30   31   35   55
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   56   57   58
CONECT   35   36   37   59
CONECT   36   60
CONECT   37   38   61
CONECT   38   62
END

HMDB0038817
     RDKit          3D
2'',6''-Di-O-acetylisoorientin
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.4043   -4.4277    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -2.9862    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148   -2.4819    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -2.1849    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -0.8183    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -0.1488    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.2372    1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    0.8939    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    0.4633    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.8835    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.7177    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.3930    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.5753    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -1.1133   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.4206   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0731   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -2.4080   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -3.1080   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -2.4071   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791   -3.1073   -2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960   -1.0743   -2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291   -0.3883   -2.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.4095   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.9071   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    1.5312   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    2.7445   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.7746   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    1.2889    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    2.6060    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    2.0851    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    2.1972   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    3.3350   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    3.3693   -2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    4.4047   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    2.0921    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    3.3821    1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.2979    2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    1.3936    2.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095   -5.0808    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -4.5786    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954   -4.6795   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -0.6830    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -0.3366    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -0.6419    3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.0108    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.6943    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -2.4398    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -2.9691   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754   -4.1460   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507   -2.6905   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    0.5806   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    0.6637   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.5475   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.4002   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    3.0276    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    4.4348   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    3.0720   -3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    2.7279   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    1.5721    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.4785    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    1.7529    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    2.2691    2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  6  1  0
 28  9  1  0
 27 13  1  0
 23 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 29 54  1  0
 30 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isoorientin 2'',6''-diacetate	HMDB
[5-(Acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₅H₂₄O₁₃

Average Molecular Weight

532.4503

Monoisotopic Molecular Weight

532.121690854

IUPAC Name

[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

Traditional Name

[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

131507-98-7

SMILES

CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3

InChI Key

JBEPAVBUODEETF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
C-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
1,2-diol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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: HMDB0038817)
Cytoplasm (HMDB: HMDB0038817)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038817)

Source

Exogenous

Food

Food (HMDB: HMDB0038817)

Herb and spice

Herb

Sorrel (FooDB: FOOD00164)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038817)

Not Available

Nutrient (HMDB: HMDB0038817)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 182 °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	0.85 g/L	ALOGPS
logP	2.49	ALOGPS
logP	0.53	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.32 m³·mol⁻¹	ChemAxon
Polarizability	51.64 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
DeepCCS	[M+H]+	207.449	30932474
DeepCCS	[M-H]-	205.054	30932474
DeepCCS	[M-2H]-	237.938	30932474
DeepCCS	[M+Na]+	213.362	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	220.8	32859911
AllCCS	[M+NH4]+	224.5	32859911
AllCCS	[M+Na]+	225.0	32859911
AllCCS	[M-H]-	222.7	32859911
AllCCS	[M+Na-2H]-	224.4	32859911
AllCCS	[M+HCOO]-	226.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'',6''-Di-O-acetylisoorientin	CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	6498.8	Standard polar	33892256
2'',6''-Di-O-acetylisoorientin	CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	4002.7	Standard non polar	33892256
2'',6''-Di-O-acetylisoorientin	CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	4927.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'',6''-Di-O-acetylisoorientin,1TMS,isomer #1	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4581.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TMS,isomer #2	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4564.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TMS,isomer #3	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O	4451.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TMS,isomer #4	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4527.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TMS,isomer #5	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4557.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TMS,isomer #6	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4545.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #1	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4445.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #10	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O	4392.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #11	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O	4344.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #12	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O	4320.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #13	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4382.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #14	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4399.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #15	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4404.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #2	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4438.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #3	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4415.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #4	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4380.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #5	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4503.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #6	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4437.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #7	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4418.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #8	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4394.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TMS,isomer #9	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4379.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #1	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4345.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #10	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4351.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #11	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4330.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #12	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4307.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #13	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4317.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #14	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4335.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #15	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4270.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #16	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4245.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #17	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O	4314.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #18	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O	4297.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #19	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O	4239.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #2	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4323.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #20	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4307.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #3	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4316.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #4	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4399.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #5	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4344.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #6	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4277.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #7	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4378.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #8	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4257.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TMS,isomer #9	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4355.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #1	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4273.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #10	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4221.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #11	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4272.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #12	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4276.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #13	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4252.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #14	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4211.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #15	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O	4248.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #2	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4277.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #3	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4301.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #4	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4250.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #5	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4276.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #6	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4265.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #7	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4207.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #8	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4321.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,4TMS,isomer #9	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4243.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,5TMS,isomer #1	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O	4219.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,5TMS,isomer #2	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4260.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,5TMS,isomer #3	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4219.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,5TMS,isomer #4	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4204.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,5TMS,isomer #5	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4210.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,5TMS,isomer #6	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C	4225.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TBDMS,isomer #1	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4832.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TBDMS,isomer #2	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4811.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TBDMS,isomer #3	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O	4729.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TBDMS,isomer #4	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4741.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TBDMS,isomer #5	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4780.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,1TBDMS,isomer #6	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4779.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #1	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4896.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #10	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O	4855.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #11	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O	4836.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #12	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O	4797.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #13	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4853.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #14	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4863.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #15	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4890.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #2	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4908.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #3	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4873.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #4	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4844.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #5	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4919.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #6	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4877.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #7	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4883.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #8	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4850.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,2TBDMS,isomer #9	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4826.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #1	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	5047.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #10	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4950.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #11	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	5025.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #12	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4983.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #13	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4946.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #14	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4966.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #15	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4953.7	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #16	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O[Si](C)(C)C(C)(C)C	4911.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #17	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O	5010.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #18	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O	4967.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #19	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O)C1O	4902.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #2	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	5005.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #20	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O)C1O	4979.8	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #3	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4960.3	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #4	CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5011.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #5	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4990.6	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #6	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4975.1	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #7	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5003.2	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #8	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O	4932.0	Semi standard non polar	33892256
2'',6''-Di-O-acetylisoorientin,3TBDMS,isomer #9	CC(=O)OCC1OC(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4963.9	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 - 2'',6''-Di-O-acetylisoorientin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-1124900000-67d710b93bff6ee6a57a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (2 TMS) - 70eV, Positive	splash10-0jbc-5012249000-66093a9d1ec2765a4366	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylisoorientin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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 - 2'',6''-Di-O-acetylisoorientin 10V, Positive-QTOF	splash10-00sl-1000970000-7e449c892bb523d57d31	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 20V, Positive-QTOF	splash10-00yl-2110930000-e0c8014009e55a350a66	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 40V, Positive-QTOF	splash10-03dj-7489220000-334f323042deaa6f3be6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 10V, Negative-QTOF	splash10-0a5i-9011440000-ab5408476cef4eeff8e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 20V, Negative-QTOF	splash10-0a4i-9101100000-bdfc66c5311339f5909e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 40V, Negative-QTOF	splash10-0a4i-9001000000-7404d66fe45086dd1816	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 10V, Positive-QTOF	splash10-001i-0000090000-711ece477d13cb5b28ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 20V, Positive-QTOF	splash10-001i-0000090000-711ece477d13cb5b28ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 40V, Positive-QTOF	splash10-0012-0509570000-6d903a03cc6fe6be0dcc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 10V, Negative-QTOF	splash10-001i-0000090000-7bef4cd76ce9685d03f9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 20V, Negative-QTOF	splash10-001i-0000090000-39e692227001680c2ded	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylisoorientin 40V, Negative-QTOF	splash10-0fba-0927130000-a4837eeb71038f0c9db3	2021-09-25	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

FDB018243

KNApSAcK ID

C00006163

Chemspider ID

35014678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14681454

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

2'',6''-Di-O-acetylisoorientin → 2''-O-Acetylisoorientin	details

Showing metabocard for 2'',6''-Di-O-acetylisoorientin (HMDB0038817)

MOL for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

3D MOL for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

3D SDF for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

3D-SDF for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

PDB for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

3D PDB for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

SMILES for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

INCHI for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

Structure for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

3D Structure for HMDB0038817 (2'',6''-Di-O-acetylisoorientin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions