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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:26:23 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035451

Secondary Accession Numbers

HMDB35451

Metabolite Identification

Common Name

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside

Description

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside has been detected, but not quantified in, brassicas and radishes (Raphanus sativus). This could make pelargonidin 3-O-[b-D-glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(e)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside.

Structure

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


  Mrv0541 02241211142D          

 66 72  0  0  0  0            999 V2000
    1.0711   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -4.3313    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3574   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  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
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 33  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 56  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 65  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 60 63  1  0  0  0  0
 61 62  1  0  0  0  0
 65 66  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0035451
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy...
115121  0  0  0  0  0  0  0  0999 V2000
   -8.3894    1.0257   -5.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7618    0.0451   -6.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -0.3596   -6.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    0.1993   -5.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -0.1821   -5.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454    0.3801   -4.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.2640   -3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.8536   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    2.6863   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    1.5763   -1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.2235   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    1.8561   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    0.5064   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.1854    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.0879    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -1.3511    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.2940    2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.5859    3.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.4580    4.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.7155    4.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    2.9394    4.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    3.5218    3.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    4.8232    3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    5.0220    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    6.3774    1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    5.7248    4.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    5.6315    5.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    5.2982    4.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    5.8366    4.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    3.8441    5.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    3.4820    4.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.0503    6.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -1.2566    6.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -1.6141    7.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.2148    5.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -1.9036    4.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -2.8407    3.5321 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9276   -2.6522    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -3.8092    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -3.8265    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -5.0199   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -6.1998    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -7.3690   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -6.1985    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -5.0340    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.4837   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -0.0862   -1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -0.7317   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -2.1238   -2.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -2.6601   -3.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -4.1607   -3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -4.7475   -4.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -2.3916   -3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -2.8892   -4.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.9401   -3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767   -0.3920   -4.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -0.1774   -3.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.0603   -4.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    2.0107   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    2.5173   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    2.4573   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    3.8401   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -1.1457   -5.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -1.7038   -7.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -1.3026   -7.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141   -1.8721   -8.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4545    1.0989   -6.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197    2.0216   -5.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3515    0.6705   -4.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    0.9271   -4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    0.0739   -3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.5738   -3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    3.3192   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    1.8430    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    2.3081    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.9249    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    0.7269    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    2.9106    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    5.2391    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    4.4532    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    4.6718    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    6.4845    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    6.7862    4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    5.2866    5.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59109  1  0
 60110  1  0
 61111  1  0
 62112  1  0
 63113  1  0
 64114  1  0
 66115  1  0
M  CHG  1  37   1
M  END


  Mrv0541 02241211142D          

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M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0035451

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1

> <INCHI_KEY>
IBQMSPNJNBDIEA-UHFFFAOYSA-O

> <FORMULA>
C43H49O23

> <MOLECULAR_WEIGHT>
933.8354

> <EXACT_MASS>
933.266462874

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
90.67273329845337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.9476000000000032

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.356587850782654

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659731633097541

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118399

> <JCHEM_POLAR_SURFACE_AREA>
367.0400000000001

> <JCHEM_REFRACTIVITY>
226.8461

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035451
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy...
115121  0  0  0  0  0  0  0  0999 V2000
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   -6.4444   -0.3596   -6.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    0.1993   -5.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -0.1821   -5.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454    0.3801   -4.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.2640   -3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.8536   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  37   1
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                                  
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HETATM   64  O   UNK     0      10.003  -0.385   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       7.336   1.155   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       8.668   1.925   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5   10                                                       
CONECT    7    8   22                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   19                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   16   18   20                                                  
CONECT   20   19                                                            
CONECT   21    1   33   37                                                  
CONECT   22    7   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24   32                                                       
CONECT   32   31                                                            
CONECT   33   21   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   21   36   38                                                  
CONECT   38   37   56                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   51                                                       
CONECT   53   50                                                            
CONECT   54   51   55                                                       
CONECT   55   54                                                            
CONECT   56   38   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   56   60   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0035451
HETATM    1  C1  UNL     1      -8.389   1.026  -5.814  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.762   0.045  -6.639  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.444  -0.360  -6.413  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.702   0.199  -5.355  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.413  -0.182  -5.119  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.645   0.380  -4.031  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.131   1.264  -3.193  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.398   1.854  -2.090  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.978   2.686  -1.350  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.074   1.576  -1.764  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.474   2.224  -0.642  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.068   1.856  -0.407  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.074   0.506  -0.235  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.446   0.185   0.078  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.409  -1.088   0.589  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.967  -1.351   1.875  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.563  -0.294   2.715  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.117  -0.586   3.988  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.300   0.458   4.822  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.301   1.716   4.537  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.167   2.939   4.058  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.332   3.522   3.571  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.278   4.823   3.208  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.341   5.022   2.044  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.281   6.377   1.677  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.812   5.725   4.337  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.730   5.631   5.389  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.527   5.298   4.827  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.554   5.837   4.003  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.624   3.844   5.003  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.999   3.482   4.941  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.763   0.050   6.109  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.788  -1.257   6.486  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.250  -1.614   7.766  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.358  -2.215   5.602  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.100  -1.904   4.339  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.485  -2.841   3.532  1.00  0.00           O1+
HETATM   38  C25 UNL     1       0.928  -2.652   2.296  1.00  0.00           C  
HETATM   39  C26 UNL     1       1.325  -3.809   1.510  1.00  0.00           C  
HETATM   40  C27 UNL     1       1.694  -3.827   0.210  1.00  0.00           C  
HETATM   41  C28 UNL     1       2.070  -5.020  -0.410  1.00  0.00           C  
HETATM   42  C29 UNL     1       2.074  -6.200   0.281  1.00  0.00           C  
HETATM   43  O14 UNL     1       2.462  -7.369  -0.396  1.00  0.00           O  
HETATM   44  C30 UNL     1       1.702  -6.199   1.599  1.00  0.00           C  
HETATM   45  C31 UNL     1       1.331  -5.034   2.218  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.214   0.484  -1.137  1.00  0.00           C  
HETATM   47  O15 UNL     1       3.458  -0.086  -1.285  1.00  0.00           O  
HETATM   48  C33 UNL     1       3.626  -0.732  -2.500  1.00  0.00           C  
HETATM   49  O16 UNL     1       3.737  -2.124  -2.387  1.00  0.00           O  
HETATM   50  C34 UNL     1       4.329  -2.660  -3.534  1.00  0.00           C  
HETATM   51  C35 UNL     1       4.150  -4.161  -3.487  1.00  0.00           C  
HETATM   52  O17 UNL     1       4.734  -4.747  -4.632  1.00  0.00           O  
HETATM   53  C36 UNL     1       5.798  -2.392  -3.466  1.00  0.00           C  
HETATM   54  O18 UNL     1       6.476  -2.889  -4.568  1.00  0.00           O  
HETATM   55  C37 UNL     1       6.032  -0.940  -3.227  1.00  0.00           C  
HETATM   56  O19 UNL     1       6.977  -0.392  -4.079  1.00  0.00           O  
HETATM   57  C38 UNL     1       4.728  -0.177  -3.353  1.00  0.00           C  
HETATM   58  O20 UNL     1       4.299  -0.060  -4.680  1.00  0.00           O  
HETATM   59  C39 UNL     1       2.279   2.011  -1.209  1.00  0.00           C  
HETATM   60  O21 UNL     1       3.077   2.517  -2.175  1.00  0.00           O  
HETATM   61  C40 UNL     1       0.839   2.457  -1.423  1.00  0.00           C  
HETATM   62  O22 UNL     1       0.813   3.840  -1.315  1.00  0.00           O  
HETATM   63  C41 UNL     1      -3.884  -1.146  -5.975  1.00  0.00           C  
HETATM   64  C42 UNL     1      -4.586  -1.704  -7.010  1.00  0.00           C  
HETATM   65  C43 UNL     1      -5.895  -1.303  -7.235  1.00  0.00           C  
HETATM   66  O23 UNL     1      -6.614  -1.872  -8.293  1.00  0.00           O  
HETATM   67  H1  UNL     1      -9.454   1.099  -6.145  1.00  0.00           H  
HETATM   68  H2  UNL     1      -7.920   2.022  -5.920  1.00  0.00           H  
HETATM   69  H3  UNL     1      -8.351   0.670  -4.774  1.00  0.00           H  
HETATM   70  H4  UNL     1      -6.244   0.927  -4.786  1.00  0.00           H  
HETATM   71  H5  UNL     1      -2.604   0.074  -3.872  1.00  0.00           H  
HETATM   72  H6  UNL     1      -5.179   1.574  -3.347  1.00  0.00           H  
HETATM   73  H7  UNL     1      -1.666   3.319  -0.679  1.00  0.00           H  
HETATM   74  H8  UNL     1      -2.071   1.843   0.240  1.00  0.00           H  
HETATM   75  H9  UNL     1       0.216   2.308   0.606  1.00  0.00           H  
HETATM   76  H10 UNL     1       1.669   0.925   0.878  1.00  0.00           H  
HETATM   77  H11 UNL     1       0.590   0.727   2.364  1.00  0.00           H  
HETATM   78  H12 UNL     1       0.508   2.911   3.132  1.00  0.00           H  
HETATM   79  H13 UNL     1      -2.275   5.239   2.902  1.00  0.00           H  
HETATM   80  H14 UNL     1      -0.695   4.453   1.143  1.00  0.00           H  
HETATM   81  H15 UNL     1       0.687   4.672   2.227  1.00  0.00           H  
HETATM   82  H16 UNL     1       0.453   6.485   1.025  1.00  0.00           H  
HETATM   83  H17 UNL     1      -0.760   6.786   4.035  1.00  0.00           H  
HETATM   84  H18 UNL     1      -2.570   5.287   5.014  1.00  0.00           H  
HETATM   85  H19 UNL     1       0.653   5.806   5.836  1.00  0.00           H  
HETATM   86  H20 UNL     1       1.458   6.825   4.135  1.00  0.00           H  
HETATM   87  H21 UNL     1       0.327   3.603   6.071  1.00  0.00           H  
HETATM   88  H22 UNL     1       2.415   3.886   5.740  1.00  0.00           H  
HETATM   89  H23 UNL     1      -1.104   0.815   6.804  1.00  0.00           H  
HETATM   90  H24 UNL     1      -2.253  -1.798   7.811  1.00  0.00           H  
HETATM   91  H25 UNL     1      -0.396  -3.245   5.950  1.00  0.00           H  
HETATM   92  H26 UNL     1       1.693  -2.914  -0.359  1.00  0.00           H  
HETATM   93  H27 UNL     1       2.352  -5.003  -1.443  1.00  0.00           H  
HETATM   94  H28 UNL     1       3.444  -7.609  -0.376  1.00  0.00           H  
HETATM   95  H29 UNL     1       1.710  -7.157   2.140  1.00  0.00           H  
HETATM   96  H30 UNL     1       1.039  -5.054   3.271  1.00  0.00           H  
HETATM   97  H31 UNL     1       1.602   0.213  -2.048  1.00  0.00           H  
HETATM   98  H32 UNL     1       2.663  -0.588  -3.069  1.00  0.00           H  
HETATM   99  H33 UNL     1       3.853  -2.334  -4.471  1.00  0.00           H  
HETATM  100  H34 UNL     1       3.045  -4.336  -3.639  1.00  0.00           H  
HETATM  101  H35 UNL     1       4.526  -4.616  -2.561  1.00  0.00           H  
HETATM  102  H36 UNL     1       4.885  -5.695  -4.466  1.00  0.00           H  
HETATM  103  H37 UNL     1       6.181  -2.953  -2.575  1.00  0.00           H  
HETATM  104  H38 UNL     1       7.004  -3.704  -4.353  1.00  0.00           H  
HETATM  105  H39 UNL     1       6.401  -0.749  -2.191  1.00  0.00           H  
HETATM  106  H40 UNL     1       6.732   0.532  -4.370  1.00  0.00           H  
HETATM  107  H41 UNL     1       4.971   0.856  -3.046  1.00  0.00           H  
HETATM  108  H42 UNL     1       5.038  -0.343  -5.273  1.00  0.00           H  
HETATM  109  H43 UNL     1       2.578   2.361  -0.205  1.00  0.00           H  
HETATM  110  H44 UNL     1       4.009   2.717  -1.851  1.00  0.00           H  
HETATM  111  H45 UNL     1       0.573   2.194  -2.461  1.00  0.00           H  
HETATM  112  H46 UNL     1       1.466   4.231  -1.945  1.00  0.00           H  
HETATM  113  H47 UNL     1      -2.856  -1.459  -5.796  1.00  0.00           H  
HETATM  114  H48 UNL     1      -4.184  -2.447  -7.671  1.00  0.00           H  
HETATM  115  H49 UNL     1      -7.564  -1.554  -8.424  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4    4   65
CONECT    4    5   70
CONECT    5    6   63   63
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   73   74
CONECT   12   13   61   75
CONECT   13   14
CONECT   14   15   46   76
CONECT   15   16
CONECT   16   17   17   38
CONECT   17   18   77
CONECT   18   19   19   36
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   78
CONECT   22   23
CONECT   23   24   26   79
CONECT   24   25   80   81
CONECT   25   82
CONECT   26   27   28   83
CONECT   27   84
CONECT   28   29   30   85
CONECT   29   86
CONECT   30   31   87
CONECT   31   88
CONECT   32   33   33   89
CONECT   33   34   35
CONECT   34   90
CONECT   35   36   36   91
CONECT   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   92
CONECT   41   42   42   93
CONECT   42   43   44
CONECT   43   94
CONECT   44   45   45   95
CONECT   45   96
CONECT   46   47   59   97
CONECT   47   48
CONECT   48   49   57   98
CONECT   49   50
CONECT   50   51   53   99
CONECT   51   52  100  101
CONECT   52  102
CONECT   53   54   55  103
CONECT   54  104
CONECT   55   56   57  105
CONECT   56  106
CONECT   57   58  107
CONECT   58  108
CONECT   59   60   61  109
CONECT   60  110
CONECT   61   62  111
CONECT   62  112
CONECT   63   64  113
CONECT   64   65   65  114
CONECT   65   66
CONECT   66  115
END

HMDB0035451
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy...
115121  0  0  0  0  0  0  0  0999 V2000
   -8.3894    1.0257   -5.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7618    0.0451   -6.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -0.3596   -6.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    0.1993   -5.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -0.1821   -5.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454    0.3801   -4.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.2640   -3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.8536   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    2.6863   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    1.5763   -1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.2235   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    1.8561   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    0.5064   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.1854    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.0879    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -1.3511    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.2940    2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.5859    3.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.4580    4.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.7155    4.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    2.9394    4.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    3.5218    3.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    4.8232    3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    5.0220    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    6.3774    1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    5.7248    4.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    5.6315    5.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    5.2982    4.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    5.8366    4.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    3.8441    5.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    3.4820    4.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.0503    6.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -1.2566    6.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -1.6141    7.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.2148    5.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -1.9036    4.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -2.8407    3.5321 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9276   -2.6522    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -3.8092    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -3.8265    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -5.0199   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -6.1998    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -7.3690   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -6.1985    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -5.0340    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.4837   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -0.0862   -1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -0.7317   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -2.1238   -2.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -2.6601   -3.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -4.1607   -3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -4.7475   -4.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -2.3916   -3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -2.8892   -4.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.9401   -3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767   -0.3920   -4.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -0.1774   -3.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.0603   -4.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    2.0107   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    2.5173   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    2.4573   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    3.8401   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -1.1457   -5.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -1.7038   -7.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -1.3026   -7.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141   -1.8721   -8.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4545    1.0989   -6.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197    2.0216   -5.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3515    0.6705   -4.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    0.9271   -4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    0.0739   -3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.5738   -3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    3.3192   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    1.8430    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    2.3081    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.9249    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    0.7269    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    2.9106    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    5.2391    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    4.4532    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    4.6718    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    6.4845    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    6.7862    4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    5.2866    5.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    5.8064    5.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    6.8252    4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    3.6033    6.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    3.8859    5.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.8148    6.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.7983    7.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -3.2447    5.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -2.9139   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -5.0027   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -7.6087   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -7.1569    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -5.0537    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    0.2130   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.5877   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -2.3337   -4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -4.3364   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -4.6159   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -5.6948   -4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811   -2.9532   -2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -3.7039   -4.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -0.7488   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7316    0.5318   -4.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    0.8564   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -0.3427   -5.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    2.3611   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    2.7166   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    2.1938   -2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    4.2311   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -1.4592   -5.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -2.4469   -7.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5639   -1.5539   -8.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
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 48 49  1  0
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  1 69  1  0
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 52102  1  0
 53103  1  0
 54104  1  0
 55105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 59109  1  0
 60110  1  0
 61111  1  0
 62112  1  0
 63113  1  0
 64114  1  0
 66115  1  0
M  CHG  1  37   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4',5,7-Tetrahydroxyflavylium(1+), 8ci	HMDB
3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside](e-), 5-O-b-D-glucopyranoside	HMDB
Pelargonidin 3-(6-ferulyl-2-glucosylglucoside)-5-glucoside	HMDB
Pelargonidin 3-O-[6-O-(e)-feruloyl-2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside)	HMDB

Chemical Formula

C₄₃H₄₉O₂₃

Average Molecular Weight

933.8354

Monoisotopic Molecular Weight

933.266462874

IUPAC Name

3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

185027-87-6

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1

InChI Key

IBQMSPNJNBDIEA-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hydroxycinnamic acid or derivatives
Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
O-glycosyl compound
Disaccharide
1-benzopyran
Methoxyphenol
Benzopyran
Anisole
P-quinomethane
Styrene
Quinomethane
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Ketone
Cyclic ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Acetal
Oxacycle
Carboximidic acid
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035451)
Cytoplasm (HMDB: HMDB0035451)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035451)

Source

Exogenous

Food

Food (HMDB: HMDB0035451)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0035451)

Not Available

Nutrient (HMDB: HMDB0035451)

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
Water Solubility	0.48 g/L	ALOGPS
logP	1.22	ALOGPS
logP	-0.95	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	367.04 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	226.85 m³·mol⁻¹	ChemAxon
Polarizability	90.67 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	291.842	30932474
DeepCCS	[M-H]-	289.947	30932474
DeepCCS	[M-2H]-	323.818	30932474
DeepCCS	[M+Na]+	297.838	30932474
AllCCS	[M+H]+	279.4	32859911
AllCCS	[M+H-H2O]+	279.8	32859911
AllCCS	[M+NH4]+	279.0	32859911
AllCCS	[M+Na]+	278.8	32859911
AllCCS	[M-H]-	265.6	32859911
AllCCS	[M+Na-2H]-	270.8	32859911
AllCCS	[M+HCOO]-	276.4	32859911

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 - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-001i-0100000009-7565ee3b2462449f4451	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-006x-0300000009-3e4390bf4bc52a0d7bfa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-03dl-3910000202-c7471de0dbb7854501e0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 10V, Negative-QTOF	splash10-001i-1200000009-8c423180d1afc6cfb20a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 20V, Negative-QTOF	splash10-0040-4800000109-6d1106ca0c107386b9ac	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 40V, Negative-QTOF	splash10-0006-9410000000-77a6462b3a5c82cb9605	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-01c0-0300000419-d79a2ffe8107ae25f0df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-00fr-0200041913-466b94da618d1a7ca0d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-07ie-0910000611-114a3997c98c7ed867fc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014135

KNApSAcK ID

C00014838

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

74976907

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside (HMDB0035451)

MOL for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D MOL for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D SDF for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D-SDF for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

PDB for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D PDB for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

SMILES for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

INCHI for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

Structure for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D Structure for HMDB0035451 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra