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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:50:53 UTC

Update Date

2021-09-24 03:50:53 UTC

HMDB ID

HMDB0303687

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cosmosiin galacturonide

Description

(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid.

Structure

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


  Mrv0541 10241207082D          

 43 47  0  0  0  0            999 V2000
   -3.8009   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732   -0.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3732   -0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6588   -1.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9443   -0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9443   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2298   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8022   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166    1.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2311    1.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9456    1.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9456    0.2416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2311   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5166    0.2416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2311   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2311    2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9456    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  1  0  0  0  0
  7 18  2  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 26 19  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 23 29  1  6  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 30 31  1  0  0  0  0
 37 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  1  0  0  0
 34 35  1  0  0  0  0
 34 40  1  1  0  0  0
 35 36  1  0  0  0  0
 35 39  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

HMDB0303687
     RDKit          3D
Cosmosiin galacturonide
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.4455    0.9328   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2200    1.0852   -1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    1.8415   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    0.4534   -0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1622    0.6827   -0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.2437   -0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3952    0.2672   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.1409   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    0.7870   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9747    0.4834   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.4391    0.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0559   -0.0070    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.6605    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.8758    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    2.5251    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    3.7488    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    1.9221    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    2.5199    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    3.6330    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041    1.8050    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701    0.5815   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214   -0.1627   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4004    0.2974   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4889   -0.4397   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2987   -1.6671   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3721   -2.4040   -2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098   -2.1360   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9395   -1.4142   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    0.0690   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    0.6713    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    0.0720   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.5383    1.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3402   -0.0582    2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.6780    1.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5458   -1.8249    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.5941    1.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2575    1.6582    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -1.2732   -1.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2749   -2.1598   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -1.9825   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5945   -3.1393   -0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366   -0.9639    0.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1690   -1.1434   -0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    2.4692   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    1.0246    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.8818    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    0.2974   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -0.9921   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.9081   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.4135    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    2.4024    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    4.4031    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0659    2.2949    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5800    1.2601   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4850   -0.0485   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8663   -3.0649   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8517   -3.1060   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -1.7732   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -0.9028   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.5235    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -0.5306    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.7430    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -2.2338    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    0.6675    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.4811    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -0.7974   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -2.8614   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -2.1938    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -3.8191   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871   -1.1734    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704   -1.4872   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 28 22  1  0
  3 44  1  0
  4 45  1  1
  6 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  6
 11 50  1  1
 14 51  1  0
 16 52  1  0
 20 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 32 60  1  6
 33 61  1  0
 34 62  1  1
 35 63  1  0
 36 64  1  6
 37 65  1  0
 38 66  1  6
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
M  END


  Mrv0541 10241207082D          

 43 47  0  0  0  0            999 V2000
   -3.8009   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732   -0.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3732   -0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6588   -1.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9443   -0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9443   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2298   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8022   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166    1.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2311    1.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9456    1.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9456    0.2416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2311   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5166    0.2416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2311   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2311    2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9456    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  1  0  0  0  0
  7 18  2  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 26 19  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 23 29  1  6  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 30 31  1  0  0  0  0
 37 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  1  0  0  0
 34 35  1  0  0  0  0
 34 40  1  1  0  0  0
 35 36  1  0  0  0  0
 35 39  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303687

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21-,22-,23-,24+,26-,27-/m1/s1

> <INCHI_KEY>
ADUXEKGZLYFWEG-PUJVNBGESA-N

> <FORMULA>
C27H28O16

> <MOLECULAR_WEIGHT>
608.5016

> <EXACT_MASS>
608.137734848

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
56.45145690668102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-1.0119400673333323

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.305488509804277

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1308597591748115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864932329906557

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
137.33899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303687
     RDKit          3D
Cosmosiin galacturonide
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.4455    0.9328   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2200    1.0852   -1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    1.8415   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    0.4534   -0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1622    0.6827   -0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.2437   -0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3952    0.2672   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.1409   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    0.7870   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9747    0.4834   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.4391    0.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0559   -0.0070    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.6605    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.8758    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    2.5251    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    3.7488    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    1.9221    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    2.5199    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    3.6330    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041    1.8050    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701    0.5815   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214   -0.1627   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4004    0.2974   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4889   -0.4397   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2987   -1.6671   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3721   -2.4040   -2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098   -2.1360   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9395   -1.4142   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    0.0690   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    0.6713    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    0.0720   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.5383    1.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3402   -0.0582    2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.6780    1.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5458   -1.8249    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.5941    1.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2575    1.6582    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -1.2732   -1.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2749   -2.1598   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -1.9825   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5945   -3.1393   -0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366   -0.9639    0.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1690   -1.1434   -0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    2.4692   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    1.0246    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.8818    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    0.2974   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -0.9921   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.9081   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.4135    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    2.4024    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    4.4031    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0659    2.2949    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5800    1.2601   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4850   -0.0485   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8663   -3.0649   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8517   -3.1060   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -1.7732   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -0.9028   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.5235    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -0.5306    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.7430    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -2.2338    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    0.6675    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.4811    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -0.7974   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -2.8614   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -2.1938    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -3.8191   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871   -1.1734    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704   -1.4872   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 28 22  1  0
  3 44  1  0
  4 45  1  1
  6 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  6
 11 50  1  1
 14 51  1  0
 16 52  1  0
 20 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 32 60  1  6
 33 61  1  0
 34 62  1  1
 35 63  1  0
 36 64  1  6
 37 65  1  0
 38 66  1  6
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
M  END

HEADER    PROTEIN                                 24-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-OCT-12         0                                  
HETATM    1  C   UNK     0      -7.095  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.429  -1.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.429  -0.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.095   0.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.761  -0.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.761  -1.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.428  -2.629   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.428   0.451   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.094  -0.319   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.094  -1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.760   0.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.427  -0.319   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.760   1.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.427   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.907   1.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.907   0.451   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.095  -4.169   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.428  -4.169   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.762   0.451   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.241   2.761   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -12.430   0.451   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.763  -0.319   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.763  -1.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.430  -2.629   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.096  -1.859   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.096  -0.319   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.762  -2.629   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.430  -4.169   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -15.097  -2.629   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -15.097   0.451   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.431  -0.319   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -17.764   1.991   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -19.098   2.761   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.432   1.991   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -20.432   0.451   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.098  -0.319   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.764   0.451   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -19.098  -1.859   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -21.766  -0.319   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.766   2.761   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -19.098   4.301   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -20.432   5.071   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.764   5.071   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   18                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   16                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   12   15                                                       
CONECT   17    1                                                            
CONECT   18    7                                                            
CONECT   19    3   26                                                       
CONECT   20   15                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   19   21   25                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30   37                                                       
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   31   32   36                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0303687
HETATM    1  O1  UNL     1       9.446   0.933  -1.393  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.220   1.085  -1.272  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.515   1.842  -2.178  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.499   0.453  -0.145  1.00  0.00           C  
HETATM    5  O3  UNL     1       6.162   0.683  -0.143  1.00  0.00           O  
HETATM    6  C3  UNL     1       5.342  -0.244  -0.766  1.00  0.00           C  
HETATM    7  O4  UNL     1       4.395   0.267  -1.554  1.00  0.00           O  
HETATM    8  C4  UNL     1       3.093   0.141  -1.467  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.340   0.787  -0.362  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.975   0.483  -0.551  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.224   0.439   0.596  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.056  -0.007   0.229  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.244   0.661   0.426  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.366   1.876   1.017  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.601   2.525   1.199  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.611   3.749   1.807  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.762   1.922   0.767  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.001   2.520   0.924  1.00  0.00           C  
HETATM   19  O8  UNL     1      -6.143   3.633   1.462  1.00  0.00           O  
HETATM   20  C12 UNL     1      -7.104   1.805   0.443  1.00  0.00           C  
HETATM   21  C13 UNL     1      -6.970   0.582  -0.151  1.00  0.00           C  
HETATM   22  C14 UNL     1      -8.121  -0.163  -0.652  1.00  0.00           C  
HETATM   23  C15 UNL     1      -9.400   0.297  -0.567  1.00  0.00           C  
HETATM   24  C16 UNL     1     -10.489  -0.440  -1.059  1.00  0.00           C  
HETATM   25  C17 UNL     1     -10.299  -1.667  -1.650  1.00  0.00           C  
HETATM   26  O9  UNL     1     -11.372  -2.404  -2.140  1.00  0.00           O  
HETATM   27  C18 UNL     1      -9.010  -2.136  -1.738  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.940  -1.414  -1.256  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.750   0.069  -0.267  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.667   0.671   0.156  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.443   0.072  -0.003  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.723  -0.538   1.640  1.00  0.00           C  
HETATM   33  O11 UNL     1       0.340  -0.058   2.890  1.00  0.00           O  
HETATM   34  C23 UNL     1       2.230  -0.678   1.651  1.00  0.00           C  
HETATM   35  O12 UNL     1       2.546  -1.825   0.972  1.00  0.00           O  
HETATM   36  C24 UNL     1       2.770   0.594   1.026  1.00  0.00           C  
HETATM   37  O13 UNL     1       2.258   1.658   1.824  1.00  0.00           O  
HETATM   38  C25 UNL     1       6.221  -1.273  -1.541  1.00  0.00           C  
HETATM   39  O14 UNL     1       5.275  -2.160  -2.102  1.00  0.00           O  
HETATM   40  C26 UNL     1       6.985  -1.982  -0.446  1.00  0.00           C  
HETATM   41  O15 UNL     1       7.594  -3.139  -0.858  1.00  0.00           O  
HETATM   42  C27 UNL     1       7.937  -0.964   0.130  1.00  0.00           C  
HETATM   43  O16 UNL     1       9.169  -1.143  -0.496  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.770   2.469  -1.875  1.00  0.00           H  
HETATM   45  H2  UNL     1       7.892   1.025   0.765  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.906  -0.882   0.026  1.00  0.00           H  
HETATM   47  H4  UNL     1       2.549   0.297  -2.460  1.00  0.00           H  
HETATM   48  H5  UNL     1       2.875  -0.992  -1.325  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.374   1.908  -0.567  1.00  0.00           H  
HETATM   50  H7  UNL     1       0.131   1.413   1.072  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.496   2.402   1.377  1.00  0.00           H  
HETATM   52  H9  UNL     1      -4.257   4.403   2.059  1.00  0.00           H  
HETATM   53  H10 UNL     1      -8.066   2.295   0.577  1.00  0.00           H  
HETATM   54  H11 UNL     1      -9.580   1.260  -0.107  1.00  0.00           H  
HETATM   55  H12 UNL     1     -11.485  -0.048  -0.977  1.00  0.00           H  
HETATM   56  H13 UNL     1     -11.866  -3.065  -1.563  1.00  0.00           H  
HETATM   57  H14 UNL     1      -8.852  -3.106  -2.205  1.00  0.00           H  
HETATM   58  H15 UNL     1      -6.928  -1.773  -1.321  1.00  0.00           H  
HETATM   59  H16 UNL     1      -3.334  -0.903  -0.476  1.00  0.00           H  
HETATM   60  H17 UNL     1       0.252  -1.524   1.467  1.00  0.00           H  
HETATM   61  H18 UNL     1      -0.488  -0.531   3.200  1.00  0.00           H  
HETATM   62  H19 UNL     1       2.651  -0.743   2.672  1.00  0.00           H  
HETATM   63  H20 UNL     1       1.763  -2.234   0.491  1.00  0.00           H  
HETATM   64  H21 UNL     1       3.842   0.667   1.170  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.639   2.481   1.412  1.00  0.00           H  
HETATM   66  H23 UNL     1       6.831  -0.797  -2.299  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.102  -2.861  -1.403  1.00  0.00           H  
HETATM   68  H25 UNL     1       6.227  -2.194   0.365  1.00  0.00           H  
HETATM   69  H26 UNL     1       7.479  -3.819  -0.138  1.00  0.00           H  
HETATM   70  H27 UNL     1       8.087  -1.173   1.209  1.00  0.00           H  
HETATM   71  H28 UNL     1       9.070  -1.487  -1.425  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   44
CONECT    4    5   42   45
CONECT    5    6
CONECT    6    7   38   46
CONECT    7    8
CONECT    8    9   47   48
CONECT    9   10   36   49
CONECT   10   11
CONECT   11   12   32   50
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   51
CONECT   15   16   17   17
CONECT   16   52
CONECT   17   18   30
CONECT   18   19   19   20
CONECT   20   21   21   53
CONECT   21   22   29
CONECT   22   23   23   28
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   25   26   27
CONECT   26   56
CONECT   27   28   28   57
CONECT   28   58
CONECT   29   30
CONECT   30   31   31
CONECT   31   59
CONECT   32   33   34   60
CONECT   33   61
CONECT   34   35   36   62
CONECT   35   63
CONECT   36   37   64
CONECT   37   65
CONECT   38   39   40   66
CONECT   39   67
CONECT   40   41   42   68
CONECT   41   69
CONECT   42   43   70
CONECT   43   71
END

HMDB0303687
     RDKit          3D
Cosmosiin galacturonide
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.4455    0.9328   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2200    1.0852   -1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    1.8415   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    0.4534   -0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1622    0.6827   -0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.2437   -0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3952    0.2672   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.1409   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    0.7870   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9747    0.4834   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.4391    0.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0559   -0.0070    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.6605    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.8758    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    2.5251    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    3.7488    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    1.9221    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    2.5199    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    3.6330    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041    1.8050    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701    0.5815   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214   -0.1627   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4004    0.2974   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4889   -0.4397   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2987   -1.6671   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3721   -2.4040   -2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098   -2.1360   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9395   -1.4142   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    0.0690   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    0.6713    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    0.0720   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.5383    1.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3402   -0.0582    2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.6780    1.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5458   -1.8249    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.5941    1.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2575    1.6582    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -1.2732   -1.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2749   -2.1598   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -1.9825   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5945   -3.1393   -0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366   -0.9639    0.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1690   -1.1434   -0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    2.4692   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    1.0246    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.8818    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    0.2974   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -0.9921   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.9081   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.4135    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    2.4024    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    4.4031    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0659    2.2949    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5800    1.2601   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4850   -0.0485   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8663   -3.0649   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8517   -3.1060   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -1.7732   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -0.9028   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.5235    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -0.5306    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.7430    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -2.2338    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    0.6675    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.4811    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -0.7974   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -2.8614   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -2.1938    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -3.8191   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871   -1.1734    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704   -1.4872   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 28 22  1  0
  3 44  1  0
  4 45  1  1
  6 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  6
 11 50  1  1
 14 51  1  0
 16 52  1  0
 20 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 32 60  1  6
 33 61  1  0
 34 62  1  1
 35 63  1  0
 36 64  1  6
 37 65  1  0
 38 66  1  6
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₂₈O₁₆

Average Molecular Weight

608.5016

Monoisotopic Molecular Weight

608.137734848

IUPAC Name

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

Traditional Name

(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O

InChI Identifier

InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21-,22-,23-,24+,26-,27-/m1/s1

InChI Key

ADUXEKGZLYFWEG-PUJVNBGESA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	0.12	ALOGPS
logP	-1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.34 m³·mol⁻¹	ChemAxon
Polarizability	56.45 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
AllCCS	[M+H]+	230.264	32859911
AllCCS	[M+H-H2O]+	229.071	32859911
AllCCS	[M+Na]+	231.633	32859911
AllCCS	[M+NH4]+	231.333	32859911
AllCCS	[M-H]-	225.635	32859911
AllCCS	[M+Na-2H]-	227.793	32859911
AllCCS	[M+HCOO]-	230.301	32859911
DeepCCS	[M+H]+	223.224	30932474
DeepCCS	[M-H]-	221.329	30932474
DeepCCS	[M-2H]-	255.351	30932474
DeepCCS	[M+Na]+	229.235	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 10V, Positive-QTOF	splash10-00dl-0190162000-1484abf718630af2e3e7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 20V, Positive-QTOF	splash10-00di-0190100000-010d252b8bc46ed2d9fe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 40V, Positive-QTOF	splash10-00di-0290000000-aa87c268e4b9c1a325a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 10V, Negative-QTOF	splash10-066r-3691366000-bd6429d5e0e96e55d998	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 20V, Negative-QTOF	splash10-014i-2590020000-dda67283000ab9971a04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 40V, Negative-QTOF	splash10-014i-2390000000-cf17a1af6a2c0c85a3eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 10V, Positive-QTOF	splash10-05fr-0090004000-33523e86035f70589b55	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 20V, Positive-QTOF	splash10-00f0-0090901000-6c3616754d5335b91747	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 10V, Negative-QTOF	splash10-0a4i-0000109000-9947bcb5d33853c796b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 20V, Negative-QTOF	splash10-0api-0050709000-7373df2f085559191caa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin galacturonide 40V, Negative-QTOF	splash10-014i-0090001000-dae41b11a12fdc1d1e75	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB018191

KNApSAcK ID

Not Available

Chemspider ID

59696825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Cosmosiin galacturonide (HMDB0303687)

MOL for HMDB0303687 (Cosmosiin galacturonide)

3D MOL for HMDB0303687 (Cosmosiin galacturonide)

3D SDF for HMDB0303687 (Cosmosiin galacturonide)

3D-SDF for HMDB0303687 (Cosmosiin galacturonide)

PDB for HMDB0303687 (Cosmosiin galacturonide)

3D PDB for HMDB0303687 (Cosmosiin galacturonide)

SMILES for HMDB0303687 (Cosmosiin galacturonide)

INCHI for HMDB0303687 (Cosmosiin galacturonide)

Structure for HMDB0303687 (Cosmosiin galacturonide)

3D Structure for HMDB0303687 (Cosmosiin galacturonide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra