Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:07 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037467

Secondary Accession Numbers

HMDB37467

Metabolite Identification

Common Name

Rhamnazin 3-rutinoside

Description

Rhamnazin 3-rutinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, rhamnazin 3-rutinoside is considered to be a flavonoid. Based on a literature review very few articles have been published on Rhamnazin 3-rutinoside.

Structure

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


  Mrv0541 02241220152D          

 45 49  0  0  0  0            999 V2000
   -0.0001   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0037467
     RDKit          3D
Rhamnazin 3-rutinoside
 79 83  0  0  0  0  0  0  0  0999 V2000
    6.4723    1.4775    7.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.6266    6.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    0.9516    4.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    2.0934    5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    2.5117    4.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    3.6501    4.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.6707    3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.0034    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    3.0520    2.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    1.1421    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.5551   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    1.1576   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    2.0409   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.9548   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.9883   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    0.8864   -2.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959    0.0063   -3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.0071   -2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -1.1711   -2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -0.5423   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386   -0.7848   -3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.8720   -4.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    0.0191   -4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    0.7664   -5.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.8478   -3.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    1.7972   -3.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.6891    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.3905    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    0.5421    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    0.3617    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    1.0364    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.0115    2.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.0138    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -0.9488   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -0.7547   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -1.7953   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -3.0594   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -4.0650   -3.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -3.2802   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -4.4791   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -5.2705    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -2.2251   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.2144    1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    0.5110    2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    0.1698    3.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5181    7.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    1.0902    7.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    2.4805    6.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    2.7341    5.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    4.2054    5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.0965   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.9549   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -0.0251   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    1.2109   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -0.3153   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -2.2888   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811   -1.2610   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    0.3295   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.1652   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699   -0.1067   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160   -2.6820   -3.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -0.7270   -5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593    0.7854   -5.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    1.3611   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    2.7161   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    2.5880    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    1.6403    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.3813    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.9721    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    1.9967    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -0.7652    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.2358   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -1.6093   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -4.1624   -3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -6.0384   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -4.7411    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -5.9363    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -2.4006    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -0.7423    3.7620 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  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
 19 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
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 33 43  1  0
 43 44  1  0
 44 45  2  0
 45  3  1  0
 44  7  1  0
 31 12  1  0
 42 34  1  0
 25 17  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  6 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 35 72  1  0
 36 73  1  0
 38 74  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 45 79  1  0
M  END


  Mrv0541 02241220152D          

 45 49  0  0  0  0            999 V2000
   -0.0001   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037467

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-13(30)15(6-11)40-3/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3

> <INCHI_KEY>
JUIYKRQGQJORHH-UHFFFAOYSA-N

> <FORMULA>
C29H34O16

> <MOLECULAR_WEIGHT>
638.5707

> <EXACT_MASS>
638.18468504

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.952757441220356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.5769728629999994

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.105993360627458

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.266444530958442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
149.10970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037467
     RDKit          3D
Rhamnazin 3-rutinoside
 79 83  0  0  0  0  0  0  0  0999 V2000
    6.4723    1.4775    7.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.6266    6.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    0.9516    4.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    2.0934    5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    2.5117    4.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    3.6501    4.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.6707    3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.0034    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    3.0520    2.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    1.1421    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.5551   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    1.1576   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    2.0409   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.9548   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.9883   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    0.8864   -2.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959    0.0063   -3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.0071   -2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -1.1711   -2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -0.5423   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386   -0.7848   -3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.8720   -4.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    0.0191   -4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    0.7664   -5.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.8478   -3.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    1.7972   -3.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.6891    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.3905    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    0.5421    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    0.3617    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    1.0364    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.0115    2.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.0138    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -0.9488   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -0.7547   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -1.7953   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -3.0594   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -4.0650   -3.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -3.2802   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -4.4791   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -5.2705    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -2.2251   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.2144    1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    0.5110    2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    0.1698    3.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5181    7.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    1.0902    7.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    2.4805    6.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    2.7341    5.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    4.2054    5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.0965   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.9549   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -0.0251   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    1.2109   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -0.3153   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -2.2888   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811   -1.2610   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    0.3295   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.1652   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699   -0.1067   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160   -2.6820   -3.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -0.7270   -5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593    0.7854   -5.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    1.3611   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    2.7161   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    2.5880    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    1.6403    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.3813    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.9721    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    1.9967    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -0.7652    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.2358   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -1.6093   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -4.1624   -3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -6.0384   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -4.7411    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -5.9363    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -2.4006    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -0.7423    3.7620 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  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
 19 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
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 33 43  1  0
 43 44  1  0
 44 45  2  0
 45  3  1  0
 44  7  1  0
 31 12  1  0
 42 34  1  0
 25 17  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  6 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 35 72  1  0
 36 73  1  0
 38 74  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 45 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.332  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.333  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.333   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.333   3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.333  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.333  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.332   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.335   5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.669   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.002   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.336   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.336  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.332  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.332   0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.335  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.669  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.002  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.002  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.669  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.335  -3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.669   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.335   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.669   7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.002   6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.336   7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.669   9.240   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   31                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14    5   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   10   16   18                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23                                                            
CONECT   25   26   36                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   33                                                  
CONECT   29    2   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31    9   30   32                                                  
CONECT   32   18   31                                                       
CONECT   33   28   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   25   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38    1   33   37                                                  
CONECT   39   34                                                            
CONECT   40   41                                                            
CONECT   41   21   40   42                                                  
CONECT   42   41   43   45                                                  
CONECT   43   23   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0037467
HETATM    1  C1  UNL     1       6.472   1.478   7.166  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.360   0.627   6.037  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.472   0.952   4.990  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.730   2.093   5.089  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.830   2.512   4.134  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.076   3.650   4.206  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.706   1.671   3.007  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.823   2.003   2.012  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.160   3.052   2.125  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.696   1.142   0.875  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.775   1.555  -0.044  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.393   1.158  -0.076  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.288   2.041  -0.813  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.653   1.955  -0.903  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.132   0.988  -1.969  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.499   0.886  -2.009  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.896   0.006  -3.065  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.556  -1.007  -2.501  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.882  -1.171  -2.496  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.513  -0.542  -1.280  1.00  0.00           C  
HETATM   21  C14 UNL     1      -6.639  -0.785  -3.750  1.00  0.00           C  
HETATM   22  O8  UNL     1      -7.245  -1.872  -4.362  1.00  0.00           O  
HETATM   23  C15 UNL     1      -5.774   0.019  -4.687  1.00  0.00           C  
HETATM   24  O9  UNL     1      -6.476   0.766  -5.606  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.767   0.848  -3.957  1.00  0.00           C  
HETATM   26  O10 UNL     1      -5.438   1.797  -3.168  1.00  0.00           O  
HETATM   27  C17 UNL     1      -2.299   1.689   0.446  1.00  0.00           C  
HETATM   28  O11 UNL     1      -3.636   1.391   0.261  1.00  0.00           O  
HETATM   29  C18 UNL     1      -1.625   0.542   1.140  1.00  0.00           C  
HETATM   30  O12 UNL     1      -2.246   0.362   2.373  1.00  0.00           O  
HETATM   31  C19 UNL     1      -0.175   1.036   1.349  1.00  0.00           C  
HETATM   32  O13 UNL     1       0.444  -0.011   2.030  1.00  0.00           O  
HETATM   33  C20 UNL     1       3.446   0.014   0.789  1.00  0.00           C  
HETATM   34  C21 UNL     1       3.410  -0.949  -0.324  1.00  0.00           C  
HETATM   35  C22 UNL     1       2.826  -0.755  -1.540  1.00  0.00           C  
HETATM   36  C23 UNL     1       2.762  -1.795  -2.443  1.00  0.00           C  
HETATM   37  C24 UNL     1       3.255  -3.059  -2.213  1.00  0.00           C  
HETATM   38  O14 UNL     1       3.192  -4.065  -3.099  1.00  0.00           O  
HETATM   39  C25 UNL     1       3.868  -3.280  -0.946  1.00  0.00           C  
HETATM   40  O15 UNL     1       4.344  -4.479  -0.694  1.00  0.00           O  
HETATM   41  C26 UNL     1       4.965  -5.270   0.142  1.00  0.00           C  
HETATM   42  C27 UNL     1       3.914  -2.225  -0.076  1.00  0.00           C  
HETATM   43  O16 UNL     1       4.263  -0.214   1.803  1.00  0.00           O  
HETATM   44  C28 UNL     1       4.428   0.511   2.857  1.00  0.00           C  
HETATM   45  C29 UNL     1       5.314   0.170   3.873  1.00  0.00           C  
HETATM   46  H1  UNL     1       5.493   1.518   7.702  1.00  0.00           H  
HETATM   47  H2  UNL     1       7.266   1.090   7.836  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.770   2.481   6.823  1.00  0.00           H  
HETATM   49  H4  UNL     1       4.845   2.734   5.979  1.00  0.00           H  
HETATM   50  H5  UNL     1       3.213   4.205   5.075  1.00  0.00           H  
HETATM   51  H6  UNL     1       0.397   0.097  -0.479  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.033   2.955  -1.224  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.764  -0.025  -1.623  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.727   1.211  -2.952  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.958  -0.315  -3.606  1.00  0.00           H  
HETATM   56  H11 UNL     1      -6.128  -2.289  -2.382  1.00  0.00           H  
HETATM   57  H12 UNL     1      -7.181  -1.261  -0.717  1.00  0.00           H  
HETATM   58  H13 UNL     1      -7.121   0.330  -1.655  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.722  -0.165  -0.619  1.00  0.00           H  
HETATM   60  H15 UNL     1      -7.470  -0.107  -3.423  1.00  0.00           H  
HETATM   61  H16 UNL     1      -7.016  -2.682  -3.788  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.175  -0.727  -5.287  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.459   0.785  -5.454  1.00  0.00           H  
HETATM   64  H19 UNL     1      -4.081   1.361  -4.678  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.341   2.716  -3.515  1.00  0.00           H  
HETATM   66  H21 UNL     1      -2.145   2.588   1.079  1.00  0.00           H  
HETATM   67  H22 UNL     1      -4.080   1.640   1.132  1.00  0.00           H  
HETATM   68  H23 UNL     1      -1.556  -0.381   0.545  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.818   0.972   3.025  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.175   1.997   1.828  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.493  -0.765   1.381  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.432   0.236  -1.788  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.289  -1.609  -3.407  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.822  -4.162  -3.961  1.00  0.00           H  
HETATM   75  H30 UNL     1       5.617  -6.038  -0.399  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.575  -4.741   0.908  1.00  0.00           H  
HETATM   77  H32 UNL     1       4.269  -5.936   0.757  1.00  0.00           H  
HETATM   78  H33 UNL     1       4.389  -2.401   0.892  1.00  0.00           H  
HETATM   79  H34 UNL     1       5.892  -0.742   3.762  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   49
CONECT    5    6    7    7
CONECT    6   50
CONECT    7    8   44
CONECT    8    9    9   10
CONECT   10   11   33   33
CONECT   11   12
CONECT   12   13   31   51
CONECT   13   14
CONECT   14   15   27   52
CONECT   15   16   53   54
CONECT   16   17
CONECT   17   18   25   55
CONECT   18   19
CONECT   19   20   21   56
CONECT   20   57   58   59
CONECT   21   22   23   60
CONECT   22   61
CONECT   23   24   25   62
CONECT   24   63
CONECT   25   26   64
CONECT   26   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   30   31   68
CONECT   30   69
CONECT   31   32   70
CONECT   32   71
CONECT   33   34   43
CONECT   34   35   35   42
CONECT   35   36   72
CONECT   36   37   37   73
CONECT   37   38   39
CONECT   38   74
CONECT   39   40   42   42
CONECT   40   41
CONECT   41   75   76   77
CONECT   42   78
CONECT   43   44
CONECT   44   45   45
CONECT   45   79
END

HMDB0037467
     RDKit          3D
Rhamnazin 3-rutinoside
 79 83  0  0  0  0  0  0  0  0999 V2000
    6.4723    1.4775    7.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.6266    6.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    0.9516    4.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    2.0934    5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    2.5117    4.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    3.6501    4.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.6707    3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.0034    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    3.0520    2.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    1.1421    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.5551   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    1.1576   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    2.0409   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.9548   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.9883   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    0.8864   -2.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959    0.0063   -3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.0071   -2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -1.1711   -2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -0.5423   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386   -0.7848   -3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.8720   -4.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    0.0191   -4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    0.7664   -5.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.8478   -3.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    1.7972   -3.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.6891    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.3905    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    0.5421    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    0.3617    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    1.0364    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.0115    2.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.0138    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -0.9488   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -0.7547   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -1.7953   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -3.0594   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -4.0650   -3.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -3.2802   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -4.4791   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -5.2705    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -2.2251   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.2144    1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    0.5110    2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    0.1698    3.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5181    7.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    1.0902    7.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    2.4805    6.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    2.7341    5.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    4.2054    5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.0965   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.9549   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -0.0251   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    1.2109   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -0.3153   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -2.2888   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811   -1.2610   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    0.3295   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.1652   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699   -0.1067   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160   -2.6820   -3.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -0.7270   -5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593    0.7854   -5.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    1.3611   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    2.7161   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    2.5880    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    1.6403    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.3813    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.9721    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    1.9967    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -0.7652    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.2358   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -1.6093   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -4.1624   -3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -6.0384   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -4.7411    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -5.9363    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -2.4006    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -0.7423    3.7620 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  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
 19 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
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 33 43  1  0
 43 44  1  0
 44 45  2  0
 45  3  1  0
 44  7  1  0
 31 12  1  0
 42 34  1  0
 25 17  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  6 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 35 72  1  0
 36 73  1  0
 38 74  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 45 79  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ombuoside	HMDB
Polygalacin	HMDB

Chemical Formula

C₂₉H₃₄O₁₆

Average Molecular Weight

638.5707

Monoisotopic Molecular Weight

638.18468504

IUPAC Name

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

Traditional Name

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

CAS Registry Number

64527-08-8

SMILES

COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-13(30)15(6-11)40-3/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3

InChI Key

JUIYKRQGQJORHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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: HMDB0037467)
Cytoplasm (HMDB: HMDB0037467)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037467)

Source

Exogenous

Exogenous (HMDB: HMDB0037467)

Food

Food (HMDB: HMDB0037467)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037467)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037467)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	157 - 158 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.75 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-0.58	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.11 m³·mol⁻¹	ChemAxon
Polarizability	61.95 Å³	ChemAxon
Number of Rings	5	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]+	242.091	31661259
DarkChem	[M-H]-	237.542	31661259
DeepCCS	[M+H]+	232.88	30932474
DeepCCS	[M-H]-	230.985	30932474
DeepCCS	[M-2H]-	264.225	30932474
DeepCCS	[M+Na]+	238.646	30932474
AllCCS	[M+H]+	239.1	32859911
AllCCS	[M+H-H2O]+	238.1	32859911
AllCCS	[M+NH4]+	240.1	32859911
AllCCS	[M+Na]+	240.4	32859911
AllCCS	[M-H]-	235.4	32859911
AllCCS	[M+Na-2H]-	238.1	32859911
AllCCS	[M+HCOO]-	241.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.53 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4706 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.42 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	155.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2322.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	126.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	423.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	360.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	765.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	453.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1286.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	373.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	380.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	129.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rhamnazin 3-rutinoside	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC=C(O)C(OC)=C1	5958.0	Standard polar	33892256
Rhamnazin 3-rutinoside	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC=C(O)C(OC)=C1	5124.1	Standard non polar	33892256
Rhamnazin 3-rutinoside	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC=C(O)C(OC)=C1	5683.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rhamnazin 3-rutinoside,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5439.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5442.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5392.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5420.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5443.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5429.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5459.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5450.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5270.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5285.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5263.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5300.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5299.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5258.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5229.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5203.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5246.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5235.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5264.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5188.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5230.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5285.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5281.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5297.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5333.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5305.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5315.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5279.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5324.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5226.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5273.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5256.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5288.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5276.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5256.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5250.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5023.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5018.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5002.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5050.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5005.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5079.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5068.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5084.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5130.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5116.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5101.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5030.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5073.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5145.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5093.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5090.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5050.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5116.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5103.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5097.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5057.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5123.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5090.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5114.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5121.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5175.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5163.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5143.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5125.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5185.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #37	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5099.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #38	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5055.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #39	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5122.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5068.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #40	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5113.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #41	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5049.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #42	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5100.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #43	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5080.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #44	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5071.7	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #45	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5035.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #46	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5110.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #47	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5095.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #48	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5142.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #49	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5133.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5114.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #50	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5117.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #51	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5092.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #52	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5162.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #53	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5201.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #54	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5150.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #55	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5196.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #56	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5175.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5106.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5030.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	4997.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,3TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	4976.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5634.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5685.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5636.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5656.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5683.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5675.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5697.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,1TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5645.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5680.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5681.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5681.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5695.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5691.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5639.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5625.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5617.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5637.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5632.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5633.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5616.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5624.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5650.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5645.2	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5699.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5725.4	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5688.1	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5709.9	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5686.6	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5704.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5613.0	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5678.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5679.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5686.5	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5680.8	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5649.3	Semi standard non polar	33892256
Rhamnazin 3-rutinoside,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5639.0	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 - Rhamnazin 3-rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-9542218000-e99bcecb72d798e47b3f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-rutinoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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 - Rhamnazin 3-rutinoside 10V, Positive-QTOF	splash10-0089-0109107000-c16b6c525ded93a2ceaa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 20V, Positive-QTOF	splash10-001i-0109100000-94cdefff786bc72f11ea	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 40V, Positive-QTOF	splash10-00lr-1419000000-aae1b6ff0a061015cf62	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 10V, Negative-QTOF	splash10-002r-3416219000-a82883227d70187e5641	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 20V, Negative-QTOF	splash10-03fr-2529102000-fefd8eb102bda429808b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 40V, Negative-QTOF	splash10-03fr-2239000000-2919fed26708491142b9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 10V, Positive-QTOF	splash10-001i-0009002000-97d5bdff4637a33f4021	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 20V, Positive-QTOF	splash10-0020-0009009000-f2724079442f67ed3845	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 40V, Positive-QTOF	splash10-001i-0009000000-cd0cdc6b37d83f81ed2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 10V, Negative-QTOF	splash10-000i-0000009000-9c05842ae354de152add	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 20V, Negative-QTOF	splash10-002r-0005009000-2bea1394c3bdb40bc488	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-rutinoside 40V, Negative-QTOF	splash10-004i-0019001000-761a671e3de90dbd0727	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

Not Available

KNApSAcK ID

C00005609

Chemspider ID

4576680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5464499

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 Rhamnazin 3-rutinoside (HMDB0037467)

MOL for HMDB0037467 (Rhamnazin 3-rutinoside)

3D MOL for HMDB0037467 (Rhamnazin 3-rutinoside)

3D SDF for HMDB0037467 (Rhamnazin 3-rutinoside)

3D-SDF for HMDB0037467 (Rhamnazin 3-rutinoside)

PDB for HMDB0037467 (Rhamnazin 3-rutinoside)

3D PDB for HMDB0037467 (Rhamnazin 3-rutinoside)

SMILES for HMDB0037467 (Rhamnazin 3-rutinoside)

INCHI for HMDB0037467 (Rhamnazin 3-rutinoside)

Structure for HMDB0037467 (Rhamnazin 3-rutinoside)

3D Structure for HMDB0037467 (Rhamnazin 3-rutinoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra