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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:11:04 UTC

Update Date

2021-09-24 04:11:04 UTC

HMDB ID

HMDB0303729

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside

Description

Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides 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)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside can be found in radish, which makes pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241211172D          

 65 71  0  0  0  0            999 V2000
   -3.2149   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -4.3313    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -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
   -4.6435   -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
   -1.7861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -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
   -3.9299   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -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
    2.5012   -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
   -3.2149    0.6187    0.0000 O   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
    3.9298   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -1.4437    0.0000 C   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
    4.6449    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.6187    0.0000 C   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
    3.2148   -0.6187    0.0000 O   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
    2.5012   -1.8563    0.0000 O   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
    1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.6187    0.0000 C   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
    3.2148   -5.5689    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
   -1.7861    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 50  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 50  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 62  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 64  2  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  CHG  1   5   1
M  END

HMDB0303729
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-...
112118  0  0  0  0  0  0  0  0999 V2000
   -2.1281    0.3852   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    0.2575   -2.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.5796   -3.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.9881   -4.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.3370   -6.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    1.2671   -6.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    1.6216   -7.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    2.0557   -8.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973    2.4155   -9.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    2.1220   -8.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    2.5581   -9.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    1.7731   -7.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -0.1662   -1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -0.5294   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -1.8000   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -1.8458    1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -1.2491    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -1.3267    2.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.4040    3.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.8713    3.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    1.8714    3.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    3.1016    3.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    3.2815    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    4.4678    2.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    4.6327    0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    4.7630    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    4.8368   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    5.9257   -1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    3.5483    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944    3.4056   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    3.7448    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    4.5265    1.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    4.3995    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    3.7370    4.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    4.0715    4.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    3.7800    5.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    4.8164    6.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    2.5399    6.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    1.5440    5.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.3677    5.1877 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.0826   -0.6159    4.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.8916    4.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -1.9728    5.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -3.1550    5.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -4.2801    5.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -5.4548    5.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -4.2404    4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -3.0015    3.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.9011   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -2.2323    0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.5760   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.5985    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -0.3435    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    0.9477    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.8374    2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313   -1.5280    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -1.6902    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -2.7294    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -3.8196    0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -2.4581   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -3.7190   -1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.0690   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -3.7399   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -2.4341   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -3.5873   -1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    0.4906   -3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    1.0600   -4.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    0.9365   -5.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4478    1.5729   -7.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    2.3859  -10.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    2.6259   -9.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.8475   -7.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.2939    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.5366    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -2.5773    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.1790    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    1.0810    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    5.2980    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    5.6660    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    3.8753   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    5.0094   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    5.8139   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003    2.6107    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    4.2735   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    2.7523    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    5.1481    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59106  1  0
 60107  1  0
 61108  1  0
 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  40   1
M  END

  Mrv0541 02241211172D          

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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
HMDB0303729

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC2OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-3-5-18(45)6-4-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-2-16-1-7-21(47)22(48)9-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1

> <INCHI_KEY>
VYJJDFOUGLIVBC-UHFFFAOYSA-O

> <FORMULA>
C42H47O23

> <MOLECULAR_WEIGHT>
919.8088

> <EXACT_MASS>
919.25081281

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
88.83559152784888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-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>
1.16

> <JCHEM_LOGP>
-0.9793000000000034

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.312346713732726

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.658774773691875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
378.04

> <JCHEM_REFRACTIVITY>
222.36380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-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

$$$$

HMDB0303729
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-...
112118  0  0  0  0  0  0  0  0999 V2000
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   -4.2291    0.5796   -3.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.9881   -4.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.3370   -6.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    1.2671   -6.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6317    2.0557   -8.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2024   -3.1550    5.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6246   -5.4548    5.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5462   -3.0015    3.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0260    0.9477    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.8374    2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1947    2.3859  -10.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    2.6259   -9.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.8475   -7.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.2939    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.5366    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -2.5773    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.1790    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    1.0810    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    5.2980    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    5.6660    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    3.8753   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    5.0094   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    5.8139   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003    2.6107    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    4.2735   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    2.7523    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    5.1481    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    5.4370    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    3.0662    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    5.0536    4.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    5.4899    6.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.3454    6.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.0952    6.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -3.2206    6.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -6.0786    6.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -5.1154    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -3.0346    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.1829   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.9623   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -0.2934   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    1.7506    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.1949    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.3453    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.3677    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -1.4867    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -3.0364   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -4.6141    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.9860   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -3.9004   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -3.6784    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -4.0909   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.8916   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -3.4875   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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  2 13  1  0
 13 14  1  0
 14 15  1  0
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 18 19  1  0
 19 20  2  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  2  0
 36 37  1  0
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 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
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 51 52  1  0
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 56 57  1  0
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 12  5  1  0
 64 15  1  0
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 60 51  1  0
 39 21  1  0
 33 24  1  0
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 11 71  1  0
 12 72  1  0
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 30 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 37 90  1  0
 38 91  1  0
 43 92  1  0
 44 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
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 51 98  1  0
 53 99  1  0
 54100  1  0
 54101  1  0
 55102  1  0
 56103  1  0
 57104  1  0
 58105  1  0
 59106  1  0
 60107  1  0
 61108  1  0
 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  40   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                                  
HETATM    1  O   UNK     0      -6.001  -8.085   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.666  -7.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334  -8.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.999  -7.315   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.667  -8.085   0.000  0.00  0.00           O+1
HETATM    6  C   UNK     0       0.667  -7.315   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -5.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.999  -5.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.334  -5.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.666  -5.775   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.334  -3.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.666  -2.695   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.001  -3.465   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.336  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.668  -3.465   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.003  -2.695   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.334  -0.385   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.666  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.001  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.336  -1.155   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.668  -0.385   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.002  -5.005   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.002  -3.465   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.667  -2.695   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.667   1.155   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.002  -8.085   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.002  -9.625   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.334 -10.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.669  -9.625   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.669  -8.085   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.001   1.155   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.336  -5.005   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.336  -3.465   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.670  -2.695   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.003  -3.465   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.670   1.925   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.336   1.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.336  -0.385   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.001  -1.155   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.001  -2.695   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.669  -3.465   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.334  -2.695   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.334  -1.155   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.002  -0.385   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.002   1.155   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.670  -1.155   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.003  -0.385   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.001 -10.395   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.669  -0.385   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.334   1.155   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.999   1.925   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.999   3.465   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.334   4.235   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.334   5.775   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.666   6.545   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.666   8.085   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.001   8.855   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.999   6.545   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.999   8.085   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.334   8.855   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.334  10.395   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11    2   10                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   13   18   20                                                  
CONECT   20   19   21   35                                                  
CONECT   21   15   20   22                                                  
CONECT   22   21                                                            
CONECT   23    7   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   48                                                  
CONECT   27   26   28                                                       
CONECT   28   27   55                                                       
CONECT   29    6   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   52                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   20                                                            
CONECT   36   37                                                            
CONECT   37   36   38   44                                                  
CONECT   38   37   39   50                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   37   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   24   45   47                                                  
CONECT   47   46   48   53                                                  
CONECT   48   26   47   49                                                  
CONECT   49   48                                                            
CONECT   50   38   42   51                                                  
CONECT   51   50                                                            
CONECT   52   32                                                            
CONECT   53   47                                                            
CONECT   54   55                                                            
CONECT   55   28   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   64                                                  
CONECT   61   60                                                            
CONECT   62   58   63                                                       
CONECT   63   62   64                                                       
CONECT   64   60   63   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0303729
HETATM    1  O1  UNL     1      -2.128   0.385  -2.803  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.370   0.258  -2.661  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.229   0.580  -3.824  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.690   0.988  -4.958  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.404   1.337  -6.175  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.757   1.267  -6.331  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.374   1.622  -7.541  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.632   2.056  -8.624  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.197   2.416  -9.841  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.275   2.122  -8.457  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.488   2.558  -9.525  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.679   1.773  -7.269  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.820  -0.166  -1.450  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.152  -0.529  -0.304  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.446  -1.800  -0.184  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.768  -1.846   1.058  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.507  -1.249   0.962  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.118  -1.327   2.205  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.330  -0.404   3.170  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.254   0.871   3.034  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.076   1.871   3.976  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.671   3.102   3.797  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.437   3.282   2.668  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.113   4.468   2.293  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.003   4.633   0.958  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.159   4.763   0.232  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.838   4.837  -1.247  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.029   5.926  -1.539  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.014   3.548   0.549  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.094   3.406  -0.306  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.506   3.745   1.968  1.00  0.00           C  
HETATM   32  O11 UNL     1      -5.681   4.526   1.862  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.524   4.400   2.846  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.469   3.737   4.079  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.474   4.071   4.746  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.318   3.780   5.859  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.473   4.816   6.782  1.00  0.00           O  
HETATM   38  C25 UNL     1       0.895   2.540   6.005  1.00  0.00           C  
HETATM   39  C26 UNL     1       0.710   1.544   5.059  1.00  0.00           C  
HETATM   40  O14 UNL     1       1.248   0.368   5.188  1.00  0.00           O1+
HETATM   41  C27 UNL     1       1.083  -0.616   4.279  1.00  0.00           C  
HETATM   42  C28 UNL     1       1.741  -1.892   4.546  1.00  0.00           C  
HETATM   43  C29 UNL     1       2.594  -1.973   5.669  1.00  0.00           C  
HETATM   44  C30 UNL     1       3.202  -3.155   5.976  1.00  0.00           C  
HETATM   45  C31 UNL     1       2.980  -4.280   5.180  1.00  0.00           C  
HETATM   46  O15 UNL     1       3.625  -5.455   5.540  1.00  0.00           O  
HETATM   47  C32 UNL     1       2.162  -4.240   4.087  1.00  0.00           C  
HETATM   48  C33 UNL     1       1.546  -3.001   3.794  1.00  0.00           C  
HETATM   49  C34 UNL     1       0.357  -1.901  -0.122  1.00  0.00           C  
HETATM   50  O16 UNL     1       1.611  -2.232   0.403  1.00  0.00           O  
HETATM   51  C35 UNL     1       2.661  -1.576  -0.227  1.00  0.00           C  
HETATM   52  O17 UNL     1       3.213  -0.599   0.620  1.00  0.00           O  
HETATM   53  C36 UNL     1       4.536  -0.343   0.292  1.00  0.00           C  
HETATM   54  C37 UNL     1       5.026   0.948   0.943  1.00  0.00           C  
HETATM   55  O18 UNL     1       4.928   0.837   2.331  1.00  0.00           O  
HETATM   56  C38 UNL     1       5.331  -1.528   0.841  1.00  0.00           C  
HETATM   57  O19 UNL     1       4.908  -1.690   2.178  1.00  0.00           O  
HETATM   58  C39 UNL     1       4.885  -2.729   0.081  1.00  0.00           C  
HETATM   59  O20 UNL     1       4.616  -3.820   0.919  1.00  0.00           O  
HETATM   60  C40 UNL     1       3.695  -2.458  -0.824  1.00  0.00           C  
HETATM   61  O21 UNL     1       3.248  -3.719  -1.212  1.00  0.00           O  
HETATM   62  C41 UNL     1      -0.407  -3.069  -0.648  1.00  0.00           C  
HETATM   63  O22 UNL     1       0.266  -3.740  -1.631  1.00  0.00           O  
HETATM   64  C42 UNL     1      -1.701  -2.434  -1.269  1.00  0.00           C  
HETATM   65  O23 UNL     1      -2.353  -3.587  -1.803  1.00  0.00           O  
HETATM   66  H1  UNL     1      -5.291   0.491  -3.778  1.00  0.00           H  
HETATM   67  H2  UNL     1      -2.600   1.060  -4.957  1.00  0.00           H  
HETATM   68  H3  UNL     1      -6.375   0.936  -5.529  1.00  0.00           H  
HETATM   69  H4  UNL     1      -7.448   1.573  -7.672  1.00  0.00           H  
HETATM   70  H5  UNL     1      -7.195   2.386 -10.017  1.00  0.00           H  
HETATM   71  H6  UNL     1      -2.478   2.626  -9.471  1.00  0.00           H  
HETATM   72  H7  UNL     1      -2.603   1.848  -7.206  1.00  0.00           H  
HETATM   73  H8  UNL     1      -2.483   0.294   0.091  1.00  0.00           H  
HETATM   74  H9  UNL     1      -3.962  -0.537   0.511  1.00  0.00           H  
HETATM   75  H10 UNL     1      -3.301  -2.577   0.048  1.00  0.00           H  
HETATM   76  H11 UNL     1      -0.600  -0.179   0.684  1.00  0.00           H  
HETATM   77  H12 UNL     1      -0.860   1.081   2.175  1.00  0.00           H  
HETATM   78  H13 UNL     1      -1.586   5.298   2.818  1.00  0.00           H  
HETATM   79  H14 UNL     1      -3.683   5.666   0.585  1.00  0.00           H  
HETATM   80  H15 UNL     1      -2.455   3.875  -1.635  1.00  0.00           H  
HETATM   81  H16 UNL     1      -3.815   5.009  -1.774  1.00  0.00           H  
HETATM   82  H17 UNL     1      -1.574   5.814  -2.411  1.00  0.00           H  
HETATM   83  H18 UNL     1      -3.400   2.611   0.551  1.00  0.00           H  
HETATM   84  H19 UNL     1      -5.552   4.273  -0.380  1.00  0.00           H  
HETATM   85  H20 UNL     1      -4.852   2.752   2.323  1.00  0.00           H  
HETATM   86  H21 UNL     1      -5.749   5.148   2.655  1.00  0.00           H  
HETATM   87  H22 UNL     1      -3.838   5.437   3.068  1.00  0.00           H  
HETATM   88  H23 UNL     1      -4.152   3.066   4.218  1.00  0.00           H  
HETATM   89  H24 UNL     1      -0.921   5.054   4.660  1.00  0.00           H  
HETATM   90  H25 UNL     1       1.248   5.490   6.689  1.00  0.00           H  
HETATM   91  H26 UNL     1       1.501   2.345   6.878  1.00  0.00           H  
HETATM   92  H27 UNL     1       2.738  -1.095   6.251  1.00  0.00           H  
HETATM   93  H28 UNL     1       3.860  -3.221   6.840  1.00  0.00           H  
HETATM   94  H29 UNL     1       3.144  -6.079   6.176  1.00  0.00           H  
HETATM   95  H30 UNL     1       1.997  -5.115   3.487  1.00  0.00           H  
HETATM   96  H31 UNL     1       0.912  -3.035   2.934  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.521  -1.183  -0.940  1.00  0.00           H  
HETATM   98  H33 UNL     1       2.195  -0.962  -1.051  1.00  0.00           H  
HETATM   99  H34 UNL     1       4.631  -0.293  -0.797  1.00  0.00           H  
HETATM  100  H35 UNL     1       4.339   1.751   0.622  1.00  0.00           H  
HETATM  101  H36 UNL     1       6.034   1.195   0.590  1.00  0.00           H  
HETATM  102  H37 UNL     1       5.660   1.345   2.727  1.00  0.00           H  
HETATM  103  H38 UNL     1       6.419  -1.368   0.811  1.00  0.00           H  
HETATM  104  H39 UNL     1       5.626  -1.487   2.818  1.00  0.00           H  
HETATM  105  H40 UNL     1       5.717  -3.036  -0.584  1.00  0.00           H  
HETATM  106  H41 UNL     1       4.632  -4.614   0.333  1.00  0.00           H  
HETATM  107  H42 UNL     1       4.097  -1.986  -1.771  1.00  0.00           H  
HETATM  108  H43 UNL     1       3.338  -3.900  -2.173  1.00  0.00           H  
HETATM  109  H44 UNL     1      -0.767  -3.678   0.199  1.00  0.00           H  
HETATM  110  H45 UNL     1      -0.393  -4.091  -2.292  1.00  0.00           H  
HETATM  111  H46 UNL     1      -1.357  -1.892  -2.127  1.00  0.00           H  
HETATM  112  H47 UNL     1      -3.319  -3.487  -1.768  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   66
CONECT    4    5   67
CONECT    5    6    6   12
CONECT    6    7   68
CONECT    7    8    8   69
CONECT    8    9   10
CONECT    9   70
CONECT   10   11   12   12
CONECT   11   71
CONECT   12   72
CONECT   13   14
CONECT   14   15   73   74
CONECT   15   16   64   75
CONECT   16   17
CONECT   17   18   49   76
CONECT   18   19
CONECT   19   20   20   41
CONECT   20   21   77
CONECT   21   22   22   39
CONECT   22   23   35
CONECT   23   24
CONECT   24   25   33   78
CONECT   25   26
CONECT   26   27   29   79
CONECT   27   28   80   81
CONECT   28   82
CONECT   29   30   31   83
CONECT   30   84
CONECT   31   32   33   85
CONECT   32   86
CONECT   33   34   87
CONECT   34   88
CONECT   35   36   36   89
CONECT   36   37   38
CONECT   37   90
CONECT   38   39   39   91
CONECT   39   40
CONECT   40   41   41
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   92
CONECT   44   45   45   93
CONECT   45   46   47
CONECT   46   94
CONECT   47   48   48   95
CONECT   48   96
CONECT   49   50   62   97
CONECT   50   51
CONECT   51   52   60   98
CONECT   52   53
CONECT   53   54   56   99
CONECT   54   55  100  101
CONECT   55  102
CONECT   56   57   58  103
CONECT   57  104
CONECT   58   59   60  105
CONECT   59  106
CONECT   60   61  107
CONECT   61  108
CONECT   62   63   64  109
CONECT   63  110
CONECT   64   65  111
CONECT   65  112
END

HMDB0303729
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-...
112118  0  0  0  0  0  0  0  0999 V2000
   -2.1281    0.3852   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    0.2575   -2.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.5796   -3.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.9881   -4.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.3370   -6.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    1.2671   -6.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    1.6216   -7.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    2.0557   -8.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973    2.4155   -9.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    2.1220   -8.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    2.5581   -9.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    1.7731   -7.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -0.1662   -1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -0.5294   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -1.8000   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -1.8458    1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -1.2491    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -1.3267    2.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.4040    3.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.8713    3.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    1.8714    3.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    3.1016    3.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    3.2815    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    4.4678    2.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    4.6327    0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    4.7630    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    4.8368   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    5.9257   -1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    3.5483    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944    3.4056   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    3.7448    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    4.5265    1.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    4.3995    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    3.7370    4.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    4.0715    4.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    3.7800    5.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    4.8164    6.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    2.5399    6.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    1.5440    5.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.3677    5.1877 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.0826   -0.6159    4.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.8916    4.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -1.9728    5.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -3.1550    5.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -4.2801    5.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -5.4548    5.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -4.2404    4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -3.0015    3.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.9011   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -2.2323    0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.5760   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.5985    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -0.3435    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    0.9477    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.8374    2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313   -1.5280    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -1.6902    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -2.7294    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -3.8196    0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -2.4581   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -3.7190   -1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.0690   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -3.7399   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -2.4341   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -3.5873   -1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    0.4906   -3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    1.0600   -4.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    0.9365   -5.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4478    1.5729   -7.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    2.3859  -10.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    2.6259   -9.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.8475   -7.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.2939    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.5366    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -2.5773    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.1790    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5860    5.2980    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    5.6660    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    3.8753   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    5.0094   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    5.8139   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003    2.6107    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    4.2735   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    2.7523    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    5.1481    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    5.4370    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    3.0662    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    5.0536    4.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    5.4899    6.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.3454    6.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.0952    6.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -3.2206    6.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -6.0786    6.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -5.1154    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -3.0346    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.1829   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.9623   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -0.2934   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    1.7506    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.1949    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.3453    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.3677    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -1.4867    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -3.0364   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -4.6141    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.9860   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -3.9004   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -3.6784    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -4.0909   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.8916   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -3.4875   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  CHG  1  40   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₄₇O₂₃

Average Molecular Weight

919.8088

Monoisotopic Molecular Weight

919.25081281

IUPAC Name

3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-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

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC2OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-3-5-18(45)6-4-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-2-16-1-7-21(47)22(48)9-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1

InChI Key

VYJJDFOUGLIVBC-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
Benzopyran
P-quinomethane
Styrene
Quinomethane
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboximidic acid
Carboxylic acid derivative
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303729)

Food

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

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	1.16	ALOGPS
logP	-0.98	ChemAxon
logS	-3.1	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	14	ChemAxon
Polar Surface Area	378.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	222.36 m³·mol⁻¹	ChemAxon
Polarizability	88.84 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
AllCCS	[M+H]+	275.471	32859911
AllCCS	[M+H-H2O]+	275.888	32859911
AllCCS	[M+Na]+	274.902	32859911
AllCCS	[M+NH4]+	275.036	32859911
AllCCS	[M-H]-	263.48	32859911
AllCCS	[M+Na-2H]-	268.497	32859911
AllCCS	[M+HCOO]-	274.03	32859911
DeepCCS	[M+H]+	287.11	30932474
DeepCCS	[M-H]-	285.113	30932474
DeepCCS	[M-2H]-	319.08	30932474
DeepCCS	[M+Na]+	293.337	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-0kur-0230930702-943fc3b4857eba7751c0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-00ea-0390880400-07238dcd3c597a478a51	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-00di-0590550000-b5f3765aa50e88d28d23	2019-02-22	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

FDB020104

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

72745577

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 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside (HMDB0303729)

MOL for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D MOL for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D SDF for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D-SDF for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

PDB for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D PDB for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

SMILES for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

INCHI for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

Structure for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D Structure for HMDB0303729 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra