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

2021-09-23 19:10:53 UTC

Update Date

2021-09-23 19:10:54 UTC

HMDB ID

HMDB0302619

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside

Description

2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol 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. Based on a literature review very few articles have been published on 2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol.

Structure

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

  Mrv0541 02241223302D          

 42 46  0  0  0  0            999 V2000
    2.2455    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2455   -4.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9600   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9600   -3.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455   -3.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6745   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -5.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3268   -6.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6124   -7.1893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021   -6.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021   -5.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
M  END

HMDB0302619
     RDKit          3D
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.4933   -2.5418    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192   -1.1118    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6906   -1.0323    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -1.1803   -0.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8148   -0.2266    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.7850    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3806    0.3150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3279   -0.1761    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.7153    0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8620   -0.0257    0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.4731   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.9499    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -0.0036    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.5942   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100    2.5977    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    3.0060    1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    3.2072   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403    2.8034   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4962    3.4126   -3.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716    1.8042   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    1.1788   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    0.1763   -2.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.4649   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -1.7469   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -1.9311   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -3.1300   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856   -4.2048    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -5.4133    0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -4.0360   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -2.8514   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.2521    2.1300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2733    2.0617    2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.1035    1.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2407    2.8144    3.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    1.1763    1.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1065    1.9645    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.0138   -1.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9155   -2.1927   -1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    0.1037   -1.4015 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9162    0.3902   -2.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815   -0.2112   -0.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0557    0.9729    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -3.2588    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -2.8995    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342   -2.6441   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -0.7327    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -2.1817   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.3723    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.4593   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    1.0299   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.5748    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.3908   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    1.7370    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    0.1165    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.7334    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3515    3.9951   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    4.2334   -3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839    1.5083   -3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.7723   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287   -1.0908   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721   -3.2066    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156   -5.4979    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -4.9149    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -2.7661   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.4189    2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    2.8167    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    2.7918    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    3.7897    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    0.4979    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    2.9012    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -0.7017   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -2.3228   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    1.0169   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    1.3508   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3016   -0.7564   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    0.8159    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  7  1  0
 23 11  1  0
 30 24  1  0
 21 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  6
  9 51  1  6
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  6
 34 68  1  0
 35 69  1  1
 36 70  1  0
 37 71  1  6
 38 72  1  0
 39 73  1  1
 40 74  1  0
 41 75  1  6
 42 76  1  0
M  END

  Mrv0541 02241223302D          

 42 46  0  0  0  0            999 V2000
    2.2455    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2455   -4.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9600   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9600   -3.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455   -3.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6745   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -5.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3268   -6.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6124   -7.1893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021   -6.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021   -5.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302619

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(O)C4=C(O)C=C(O)C=C4OC3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-37H,8H2,1H3/t9-,15+,17-,18+,19?,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1

> <INCHI_KEY>
NODFKYJZPMLAJM-PATRHMBYSA-N

> <FORMULA>
C27H34O15

> <MOLECULAR_WEIGHT>
598.5499

> <EXACT_MASS>
598.189770418

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.60204925066715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.3150851346666654

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.674965002518205

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.075635863173353

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490364

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999993

> <JCHEM_REFRACTIVITY>
136.5092

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302619
     RDKit          3D
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.4933   -2.5418    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192   -1.1118    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6906   -1.0323    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -1.1803   -0.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8148   -0.2266    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.7850    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3806    0.3150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3279   -0.1761    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.7153    0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8620   -0.0257    0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.4731   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.9499    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -0.0036    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.5942   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100    2.5977    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    3.0060    1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    3.2072   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403    2.8034   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4962    3.4126   -3.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716    1.8042   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    1.1788   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    0.1763   -2.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.4649   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -1.7469   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -1.9311   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -3.1300   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856   -4.2048    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -5.4133    0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -4.0360   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -2.8514   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.2521    2.1300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2733    2.0617    2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.1035    1.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2407    2.8144    3.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    1.1763    1.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1065    1.9645    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.0138   -1.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9155   -2.1927   -1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    0.1037   -1.4015 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9162    0.3902   -2.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815   -0.2112   -0.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0557    0.9729    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -3.2588    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -2.8995    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342   -2.6441   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -0.7327    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -2.1817   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.3723    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.4593   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    1.0299   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.5748    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.3908   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    1.7370    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    0.1165    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.7334    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3515    3.9951   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    4.2334   -3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839    1.5083   -3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.7723   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287   -1.0908   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721   -3.2066    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156   -5.4979    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -4.9149    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -2.7661   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.4189    2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    2.8167    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    2.7918    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    3.7897    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    0.4979    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    2.9012    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -0.7017   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -2.3228   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    1.0169   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    1.3508   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3016   -0.7564   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    0.8159    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  7  1  0
 23 11  1  0
 30 24  1  0
 21 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  6
  9 51  1  6
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  6
 34 68  1  0
 35 69  1  1
 36 70  1  0
 37 71  1  6
 38 72  1  0
 39 73  1  1
 40 74  1  0
 41 75  1  6
 42 76  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  C   UNK     0       4.192   0.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.525   1.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.859   0.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.859  -1.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.525  -1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.192  -1.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.858  -1.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.858  -3.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.524  -4.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.191  -3.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.143  -4.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.477  -3.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.477  -1.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.143  -1.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.191  -1.870   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.524  -1.100   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.810  -1.100   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.143  -5.720   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.524  -5.720   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.192  -4.180   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.193   1.210   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.858  -6.490   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.858  -8.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.192  -8.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.525  -8.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.525  -6.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.192  -5.720   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.859  -5.720   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.859  -8.800   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.192 -10.340   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.524  -8.800   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.524 -10.340   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.143 -10.340   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.477 -11.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.477 -12.650   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.143 -13.420   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.191 -12.650   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.191 -11.110   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.524 -13.420   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.143 -14.960   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.810 -13.420   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.810 -10.340   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7                                                       
CONECT   17   13                                                            
CONECT   18   11                                                            
CONECT   19    9                                                            
CONECT   20    8   27                                                       
CONECT   21    3                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   20   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   38                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   32   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302619
HETATM    1  C1  UNL     1       7.493  -2.542   0.508  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.019  -1.112   0.703  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.691  -1.032   0.975  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.826  -1.180  -0.061  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.815  -0.227   0.078  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.562  -0.785   0.168  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.573   0.381   0.315  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.328  -0.176   0.405  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.681   0.715   0.782  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.862  -0.026   0.781  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.823   0.473  -0.090  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.030   0.950   0.654  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.649  -0.004   1.432  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.939   1.594  -0.342  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.810   2.598   0.032  1.00  0.00           C  
HETATM   16  O6  UNL     1      -5.829   3.006   1.366  1.00  0.00           O  
HETATM   17  C11 UNL     1      -6.659   3.207  -0.872  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.640   2.803  -2.190  1.00  0.00           C  
HETATM   19  O7  UNL     1      -7.496   3.413  -3.117  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.772   1.804  -2.556  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.908   1.179  -1.657  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.055   0.176  -2.089  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.197  -0.465  -1.173  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.803  -1.747  -0.732  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.151  -1.931  -0.542  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.697  -3.130  -0.115  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.886  -4.205   0.139  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.432  -5.413   0.570  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.536  -4.036  -0.046  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.986  -2.851  -0.469  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.330   1.252   2.130  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.273   2.062   2.703  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.935   2.103   1.949  1.00  0.00           C  
HETATM   34  O11 UNL     1       1.241   2.814   3.080  1.00  0.00           O  
HETATM   35  C24 UNL     1       2.012   1.176   1.496  1.00  0.00           C  
HETATM   36  O12 UNL     1       3.106   1.965   1.093  1.00  0.00           O  
HETATM   37  C25 UNL     1       5.411  -1.014  -1.428  1.00  0.00           C  
HETATM   38  O13 UNL     1       5.915  -2.193  -1.957  1.00  0.00           O  
HETATM   39  C26 UNL     1       6.402   0.104  -1.402  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.916   0.390  -2.677  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.481  -0.211  -0.419  1.00  0.00           C  
HETATM   42  O15 UNL     1       8.056   0.973   0.059  1.00  0.00           O  
HETATM   43  H1  UNL     1       6.622  -3.259   0.478  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.119  -2.899   1.354  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.134  -2.644  -0.397  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.563  -0.733   1.621  1.00  0.00           H  
HETATM   47  H5  UNL     1       4.303  -2.182  -0.059  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.524  -1.372   1.128  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.289  -1.459  -0.641  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.696   1.030  -0.597  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.746   1.575   0.071  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.405   1.391  -0.604  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.665   1.737   1.391  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.605   0.116   1.546  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.445   3.733   1.689  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.352   3.995  -0.608  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.121   4.233  -3.593  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.784   1.508  -3.614  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.242  -0.772  -1.724  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.829  -1.091  -0.750  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.772  -3.207   0.015  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.416  -5.498   0.693  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.907  -4.915   0.165  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.933  -2.766  -0.600  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.123   0.419   2.845  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.454   2.817   2.058  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.707   2.792   1.091  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.345   3.790   2.941  1.00  0.00           H  
HETATM   69  H27 UNL     1       2.341   0.498   2.325  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.999   2.901   1.378  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.577  -0.702  -2.107  1.00  0.00           H  
HETATM   72  H30 UNL     1       5.674  -2.323  -2.916  1.00  0.00           H  
HETATM   73  H31 UNL     1       5.870   1.017  -1.063  1.00  0.00           H  
HETATM   74  H32 UNL     1       7.171   1.351  -2.764  1.00  0.00           H  
HETATM   75  H33 UNL     1       8.302  -0.756  -0.954  1.00  0.00           H  
HETATM   76  H34 UNL     1       8.224   0.816   1.040  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   48   49
CONECT    7    8   35   50
CONECT    8    9
CONECT    9   10   31   51
CONECT   10   11
CONECT   11   12   23   52
CONECT   12   13   14   53
CONECT   13   54
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   55
CONECT   17   18   18   56
CONECT   18   19   20
CONECT   19   57
CONECT   20   21   21   58
CONECT   21   22
CONECT   22   23
CONECT   23   24   59
CONECT   24   25   25   30
CONECT   25   26   60
CONECT   26   27   27   61
CONECT   27   28   29
CONECT   28   62
CONECT   29   30   30   63
CONECT   30   64
CONECT   31   32   33   65
CONECT   32   66
CONECT   33   34   35   67
CONECT   34   68
CONECT   35   36   69
CONECT   36   70
CONECT   37   38   39   71
CONECT   38   72
CONECT   39   40   41   73
CONECT   40   74
CONECT   41   42   75
CONECT   42   76
END

HMDB0302619
     RDKit          3D
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.4933   -2.5418    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192   -1.1118    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6906   -1.0323    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -1.1803   -0.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8148   -0.2266    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.7850    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3806    0.3150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3279   -0.1761    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.7153    0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8620   -0.0257    0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.4731   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.9499    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -0.0036    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.5942   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100    2.5977    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    3.0060    1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    3.2072   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403    2.8034   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4962    3.4126   -3.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716    1.8042   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    1.1788   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    0.1763   -2.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.4649   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -1.7469   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -1.9311   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -3.1300   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856   -4.2048    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -5.4133    0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -4.0360   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -2.8514   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.2521    2.1300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2733    2.0617    2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.1035    1.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2407    2.8144    3.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    1.1763    1.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1065    1.9645    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.0138   -1.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9155   -2.1927   -1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    0.1037   -1.4015 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9162    0.3902   -2.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815   -0.2112   -0.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0557    0.9729    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -3.2588    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -2.8995    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342   -2.6441   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -0.7327    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -2.1817   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.3723    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.4593   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    1.0299   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.5748    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.3908   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    1.7370    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    0.1165    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.7334    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3515    3.9951   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    4.2334   -3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839    1.5083   -3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.7723   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287   -1.0908   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721   -3.2066    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156   -5.4979    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -4.9149    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -2.7661   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.4189    2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    2.8167    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    2.7918    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    3.7897    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    0.4979    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    2.9012    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -0.7017   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -2.3228   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    1.0169   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    1.3508   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3016   -0.7564   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    0.8159    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  7  1  0
 23 11  1  0
 30 24  1  0
 21 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  6
  9 51  1  6
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  6
 34 68  1  0
 35 69  1  1
 36 70  1  0
 37 71  1  6
 38 72  1  0
 39 73  1  1
 40 74  1  0
 41 75  1  6
 42 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Leucopelargonidin 3-O-a-L-rhamno-b-D-glucopyranoside	Generator
Leucopelargonidin 3-O-α-L-rhamno-β-D-glucopyranoside	Generator

Chemical Formula

C₂₇H₃₄O₁₅

Average Molecular Weight

598.5499

Monoisotopic Molecular Weight

598.189770418

IUPAC Name

2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

Traditional Name

2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(O)C4=C(O)C=C(O)C=C4OC3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H34O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-37H,8H2,1H3/t9-,15+,17-,18+,19?,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1

InChI Key

NODFKYJZPMLAJM-PATRHMBYSA-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
Leucoanthocyanidin-skeleton
4-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Chromane
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302619)

Food

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

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	-0.72	ALOGPS
logP	-1.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	248.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.51 m³·mol⁻¹	ChemAxon
Polarizability	57.6 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]+	232.65	32859911
AllCCS	[M+H-H2O]+	231.454	32859911
AllCCS	[M+Na]+	234.023	32859911
AllCCS	[M+NH4]+	233.722	32859911
AllCCS	[M-H]-	225.705	32859911
AllCCS	[M+Na-2H]-	227.941	32859911
AllCCS	[M+HCOO]-	230.537	32859911
DeepCCS	[M+H]+	229.375	30932474
DeepCCS	[M-H]-	227.222	30932474
DeepCCS	[M-2H]-	260.875	30932474
DeepCCS	[M+Na]+	235.287	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,2TMS,isomer #4	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4926.0	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,2TMS,isomer #4	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4546.8	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,2TMS,isomer #4	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	7558.4	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #10	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4803.1	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #10	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4523.2	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #10	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6911.8	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #16	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4784.7	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #16	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4462.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #16	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6891.2	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #22	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4791.4	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #22	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4535.5	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #22	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6903.0	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #23	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4788.8	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #23	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4549.6	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #23	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6837.0	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #24	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4803.6	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #24	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4560.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #24	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6917.9	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #25	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4780.5	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #25	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4563.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #25	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6861.9	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #26	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4808.2	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #26	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4568.8	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #26	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6908.5	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #3	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4804.7	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #3	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4542.8	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,3TMS,isomer #3	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6755.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #14	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4683.4	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #14	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4510.4	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #14	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6377.0	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #15	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4690.5	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #15	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4526.3	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #15	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6322.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #16	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4699.6	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #16	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4537.4	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #16	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6377.0	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #17	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4668.1	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #17	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4539.3	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #17	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6344.2	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #18	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4705.8	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #18	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4547.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #18	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6354.1	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #2	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4707.8	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #2	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4504.5	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #2	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6404.2	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #29	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4669.8	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #29	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4445.6	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #29	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6426.5	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #35	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4688.4	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #35	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4497.5	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #35	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6467.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #36	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4687.9	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #36	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4510.0	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #36	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6410.0	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #37	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4702.8	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #37	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4522.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #37	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6471.5	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #38	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4665.2	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #38	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4524.4	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #38	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6431.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #39	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4705.1	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #39	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4531.4	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #39	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6453.4	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #50	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4664.9	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #50	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4439.4	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #50	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6429.8	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #51	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4662.6	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #51	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4451.8	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #51	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6371.0	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #52	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4682.4	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #52	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4464.6	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #52	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6434.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #53	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4641.3	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #53	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4466.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #53	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6393.4	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #54	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4679.5	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #54	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4474.9	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #54	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6415.1	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #65	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4704.0	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #65	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4513.0	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #65	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6424.5	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #66	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4701.0	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #66	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4534.7	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #66	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6443.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #67	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4668.3	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #67	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4537.0	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #67	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6402.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #68	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4699.7	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #68	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4544.6	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #68	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6424.4	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #69	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4697.7	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #69	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4547.0	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #69	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6384.8	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #70	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4665.4	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #70	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4550.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #70	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6344.9	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #71	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4702.0	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #71	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4557.9	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #71	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6364.7	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #72	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4710.6	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #72	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4535.6	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #72	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	6437.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #73	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4714.1	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #73	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4559.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #73	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	6401.6	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #74	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4699.4	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #74	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4544.8	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #74	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6415.0	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #8	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4682.6	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #8	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4454.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,4TMS,isomer #8	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6369.4	Standard polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,2TBDMS,isomer #4	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5287.2	Semi standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,2TBDMS,isomer #4	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4947.1	Standard non polar	33892256
Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside,2TBDMS,isomer #4	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	7242.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-000y-0290160000-cbb794fc9d9520cf7594	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0006-0690100000-2abe329794c0c120d916	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0596-1940000000-737e8706b0c9e9b3af88	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-000b-4581390000-8ddb217c1b879136899d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-000i-4792120000-35efad909a0fad8ab0fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-002r-3950000000-a070d60d581b9a534800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-006x-0090000000-f46dc1fc4fecc0614e6b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0006-0950200000-2e3423cfd1387da214f8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0006-4960100000-f714df18887c9a4acb26	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0002-0000190000-45ebb006d552f65720d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-052o-5220950000-91b61470eb8c64dd7df0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0zmu-1940000000-155435eef75afd39ebad	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

FDB005419

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside (HMDB0302619)

MOL for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

3D MOL for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

3D SDF for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

3D-SDF for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

PDB for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

3D PDB for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

SMILES for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

INCHI for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

Structure for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

3D Structure for HMDB0302619 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra