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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:26:19 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035450

Secondary Accession Numbers

HMDB35450

Metabolite Identification

Common Name

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

Description

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside has been detected, but not quantified in, brassicas. This could make pelargonidin 3-O-[b-D-glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](e-) 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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside.

Structure

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


  Mrv0541 02241209512D          

 64 70  0  0  0  0            999 V2000
    1.0726   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -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
   -1.0711   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -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
   -2.4998   -3.0938    0.0000 C   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
   -3.2148   -4.3313    0.0000 O   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
    0.3576   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -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
    1.0726   -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
    3.2149   -5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -1.8563    0.0000 C   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
   -3.2148   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.4437    0.0000 C   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
   -3.2148   -0.2062    0.0000 C   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
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.6188    0.0000 O   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
   -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
    0.3576   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -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
    1.0726    0.6188    0.0000 O   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    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.0313    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
   -1.0711    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    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
   -1.7862    4.7439    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
   -1.0711    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.4437    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
    3.9299   -0.2062    0.0000 C   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
    4.6449   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -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
    3.9299    0.6188    0.0000 C   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
  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 54  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 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
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 63  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 61  1  0  0  0  0
 59 60  1  0  0  0  0
 63 64  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0035450
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-gl...
111117  0  0  0  0  0  0  0  0999 V2000
   -4.1909    3.4472   -0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    3.4568   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    4.6962   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    5.8704   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    7.0887   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    7.1568   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    8.3183   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    9.5300   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   10.7076   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    9.4642   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    8.3070   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    2.2864   -1.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.0489   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    0.0232   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -0.0077   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -0.6430   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.2516   -1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.4132    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.4528    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1542    2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    1.2191    3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.5818    3.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    0.5544    3.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.4769    3.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.6357    3.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -1.3509    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -1.7028    1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -1.5763    4.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.8300    3.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -1.7693    4.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.7589    4.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -0.5276    4.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -0.8669    4.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    1.9338    4.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.5725    4.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    3.2999    5.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    2.4944    3.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    1.7793    2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.7086    1.3705 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.6704    1.0555    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.0624   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    0.5230   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    0.5728   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    1.1907   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338    1.2594   -3.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    1.7402   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    1.7015   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -2.0894   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.9332   -1.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.7577   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -4.6368   -3.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -5.7718   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -6.8827   -4.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -7.2066   -3.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -5.4239   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -6.1651   -4.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -3.9529   -3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -3.7236   -4.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -3.1022   -2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -2.8447   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -2.3889   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -2.7416   -3.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -1.3535   -2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -1.3678   -3.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    4.6036   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    5.9188   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    6.2282   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    8.3530   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   10.6872   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   10.4060   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    8.3279   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    1.0980   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    0.8332   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.3999   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -0.1227   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.0542    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    1.5361    4.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -0.2874    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.6290    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380   -2.2073    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.6126    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -1.2365    5.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -3.5088    4.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -2.2716    5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -3.5877    4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.1153    5.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -1.0876    3.9512 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
M  CHG  1  39   1
M  END


  Mrv0541 02241209512D          

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M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0035450

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=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/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1

> <INCHI_KEY>
ABHFLYVGOLPRKB-UHFFFAOYSA-O

> <FORMULA>
C42H47O22

> <MOLECULAR_WEIGHT>
903.8094

> <EXACT_MASS>
903.255898188

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
87.83321488073376

> <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-hydroxyphenyl)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>
1.12

> <JCHEM_LOGP>
-0.6949000000000041

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.33183952876561

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.65920866442111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118399

> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006

> <JCHEM_REFRACTIVITY>
220.3829

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)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

$$$$

HMDB0035450
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-gl...
111117  0  0  0  0  0  0  0  0999 V2000
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   -2.6364    5.8704   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    7.0887   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    7.1568   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    8.3183   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4666    1.5361    4.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -0.2874    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.6290    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380   -2.2073    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.6126    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -1.2365    5.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -3.5088    4.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -2.2716    5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -3.5877    4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.1153    5.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -1.0876    3.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    1.9887    5.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    4.2924    5.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    2.9932    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.0363   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.1157   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447    0.5553   -3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413    2.2349   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    2.1606    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -2.2898   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -4.5095   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -6.1465   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -6.5204   -5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -7.7591   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -6.4197   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -5.7860   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -5.5406   -5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -3.6459   -3.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -2.7759   -5.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -2.1482   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -2.8529   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -3.3252   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -3.5081   -3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -1.5739   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -1.0928   -4.0865 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
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 53100  1  0
 54101  1  0
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 57104  1  0
 58105  1  0
 59106  1  0
 60107  1  0
 61108  1  0
 62109  1  0
 63110  1  0
 64111  1  0
M  CHG  1  39   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       2.002  -5.005   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.668  -5.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.999  -5.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.999  -7.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.334  -8.085   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.334  -3.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.334  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.666  -5.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.666  -7.315   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.001  -8.085   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.667  -8.085   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0       0.668  -7.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.002  -8.085   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.669  -8.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.002  -9.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.334 -10.395   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.669  -9.625   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.001 -10.395   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.002  -3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.666  -2.695   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.001  -3.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.336  -2.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.336  -1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.001  -0.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.666  -1.155   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.334  -0.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.001   1.155   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.668  -0.385   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.668  -3.465   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.003  -2.695   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.668  -2.695   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.668  -1.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.002  -0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.334  -1.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.334  -2.695   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.669  -3.465   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.669  -0.385   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.002   1.155   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.667   1.155   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.999   1.925   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.334   1.155   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.999   3.465   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.334   4.235   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.334   5.775   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.666   6.545   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.666   8.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.334   8.855   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.999   8.085   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.999   6.545   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.334  10.395   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.001  -2.695   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.001  -1.155   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.336  -0.385   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.670  -1.155   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.670  -2.695   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.336  -3.465   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.336  -5.005   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.003  -3.465   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.003  -0.385   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       7.336   1.155   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.670   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   54                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   47   51                                                       
CONECT   53   50                                                            
CONECT   54   38   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   54   58   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

COMPND    HMDB0035450
HETATM    1  O1  UNL     1      -4.191   3.447  -0.782  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.982   3.457  -1.085  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.172   4.696  -1.063  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.636   5.870  -0.733  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.855   7.089  -0.708  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.522   7.157  -1.029  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.216   8.318  -1.008  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.388   9.530  -0.641  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.330  10.708  -0.611  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.709   9.464  -0.321  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.443   8.307  -0.343  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.360   2.286  -1.455  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.070   1.049  -1.500  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.062   0.023  -1.938  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.036  -0.008  -1.011  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.065  -0.643  -1.693  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.261  -0.252  -1.119  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.473   0.413   0.035  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.481   0.453   1.015  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.741   1.154   2.168  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.220   1.219   3.172  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.404   0.582   3.006  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.510   0.554   3.886  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.640   0.477   3.185  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.393  -0.636   3.131  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.140  -1.351   1.798  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.804  -1.703   1.665  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.391  -1.576   4.272  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.848  -2.830   3.791  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.012  -1.769   4.784  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.356  -2.759   4.015  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.223  -0.528   4.875  1.00  0.00           C  
HETATM   33  O11 UNL     1      -0.852  -0.867   4.879  1.00  0.00           O  
HETATM   34  C23 UNL     1       0.068   1.934   4.321  1.00  0.00           C  
HETATM   35  C24 UNL     1       1.269   2.573   4.489  1.00  0.00           C  
HETATM   36  O12 UNL     1       1.553   3.300   5.663  1.00  0.00           O  
HETATM   37  C25 UNL     1       2.208   2.494   3.485  1.00  0.00           C  
HETATM   38  C26 UNL     1       1.944   1.779   2.315  1.00  0.00           C  
HETATM   39  O13 UNL     1       2.835   1.709   1.371  1.00  0.00           O1+
HETATM   40  C27 UNL     1       2.670   1.056   0.225  1.00  0.00           C  
HETATM   41  C28 UNL     1       3.747   1.062  -0.736  1.00  0.00           C  
HETATM   42  C29 UNL     1       3.754   0.523  -1.978  1.00  0.00           C  
HETATM   43  C30 UNL     1       4.857   0.573  -2.839  1.00  0.00           C  
HETATM   44  C31 UNL     1       6.020   1.191  -2.453  1.00  0.00           C  
HETATM   45  O14 UNL     1       7.134   1.259  -3.282  1.00  0.00           O  
HETATM   46  C32 UNL     1       6.013   1.740  -1.189  1.00  0.00           C  
HETATM   47  C33 UNL     1       4.951   1.701  -0.339  1.00  0.00           C  
HETATM   48  C34 UNL     1      -0.197  -2.089  -1.673  1.00  0.00           C  
HETATM   49  O15 UNL     1       0.713  -2.933  -1.990  1.00  0.00           O  
HETATM   50  C35 UNL     1       1.574  -3.758  -2.236  1.00  0.00           C  
HETATM   51  O16 UNL     1       1.376  -4.637  -3.341  1.00  0.00           O  
HETATM   52  C36 UNL     1       2.132  -5.772  -3.155  1.00  0.00           C  
HETATM   53  C37 UNL     1       1.688  -6.883  -4.110  1.00  0.00           C  
HETATM   54  O17 UNL     1       0.352  -7.207  -3.883  1.00  0.00           O  
HETATM   55  C38 UNL     1       3.587  -5.424  -3.329  1.00  0.00           C  
HETATM   56  O18 UNL     1       4.028  -6.165  -4.453  1.00  0.00           O  
HETATM   57  C39 UNL     1       3.702  -3.953  -3.589  1.00  0.00           C  
HETATM   58  O19 UNL     1       3.251  -3.724  -4.900  1.00  0.00           O  
HETATM   59  C40 UNL     1       2.935  -3.102  -2.605  1.00  0.00           C  
HETATM   60  O20 UNL     1       3.699  -2.845  -1.498  1.00  0.00           O  
HETATM   61  C41 UNL     1      -1.557  -2.389  -2.322  1.00  0.00           C  
HETATM   62  O21 UNL     1      -1.426  -2.742  -3.654  1.00  0.00           O  
HETATM   63  C42 UNL     1      -2.611  -1.354  -2.176  1.00  0.00           C  
HETATM   64  O22 UNL     1      -3.529  -1.368  -3.233  1.00  0.00           O  
HETATM   65  H1  UNL     1      -1.132   4.604  -1.340  1.00  0.00           H  
HETATM   66  H2  UNL     1      -3.692   5.919  -0.457  1.00  0.00           H  
HETATM   67  H3  UNL     1      -0.020   6.228  -1.315  1.00  0.00           H  
HETATM   68  H4  UNL     1       1.273   8.353  -1.263  1.00  0.00           H  
HETATM   69  H5  UNL     1       1.300  10.687  -0.859  1.00  0.00           H  
HETATM   70  H6  UNL     1      -2.193  10.406  -0.032  1.00  0.00           H  
HETATM   71  H7  UNL     1      -3.490   8.328  -0.077  1.00  0.00           H  
HETATM   72  H8  UNL     1      -3.949   1.098  -2.175  1.00  0.00           H  
HETATM   73  H9  UNL     1      -3.346   0.833  -0.457  1.00  0.00           H  
HETATM   74  H10 UNL     1      -1.614   0.400  -2.904  1.00  0.00           H  
HETATM   75  H11 UNL     1      -0.066  -0.123  -2.701  1.00  0.00           H  
HETATM   76  H12 UNL     1      -0.461  -0.054   0.934  1.00  0.00           H  
HETATM   77  H13 UNL     1      -2.467   1.536   4.449  1.00  0.00           H  
HETATM   78  H14 UNL     1      -5.473  -0.287   3.020  1.00  0.00           H  
HETATM   79  H15 UNL     1      -4.372  -0.629   0.987  1.00  0.00           H  
HETATM   80  H16 UNL     1      -4.838  -2.207   1.666  1.00  0.00           H  
HETATM   81  H17 UNL     1      -2.696  -2.613   1.276  1.00  0.00           H  
HETATM   82  H18 UNL     1      -5.117  -1.237   5.040  1.00  0.00           H  
HETATM   83  H19 UNL     1      -4.862  -3.509   4.520  1.00  0.00           H  
HETATM   84  H20 UNL     1      -3.118  -2.272   5.795  1.00  0.00           H  
HETATM   85  H21 UNL     1      -2.876  -3.588   4.104  1.00  0.00           H  
HETATM   86  H22 UNL     1      -2.388  -0.115   5.905  1.00  0.00           H  
HETATM   87  H23 UNL     1      -0.589  -1.088   3.951  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.670   1.989   5.106  1.00  0.00           H  
HETATM   89  H25 UNL     1       1.295   4.292   5.657  1.00  0.00           H  
HETATM   90  H26 UNL     1       3.158   2.993   3.605  1.00  0.00           H  
HETATM   91  H27 UNL     1       2.854   0.036  -2.334  1.00  0.00           H  
HETATM   92  H28 UNL     1       4.766   0.116  -3.809  1.00  0.00           H  
HETATM   93  H29 UNL     1       7.845   0.555  -3.283  1.00  0.00           H  
HETATM   94  H30 UNL     1       6.941   2.235  -0.875  1.00  0.00           H  
HETATM   95  H31 UNL     1       5.009   2.161   0.663  1.00  0.00           H  
HETATM   96  H32 UNL     1      -0.464  -2.290  -0.557  1.00  0.00           H  
HETATM   97  H33 UNL     1       1.912  -4.510  -1.428  1.00  0.00           H  
HETATM   98  H34 UNL     1       2.041  -6.147  -2.098  1.00  0.00           H  
HETATM   99  H35 UNL     1       1.795  -6.520  -5.157  1.00  0.00           H  
HETATM  100  H36 UNL     1       2.343  -7.759  -3.980  1.00  0.00           H  
HETATM  101  H37 UNL     1      -0.067  -6.420  -3.418  1.00  0.00           H  
HETATM  102  H38 UNL     1       4.219  -5.786  -2.487  1.00  0.00           H  
HETATM  103  H39 UNL     1       4.115  -5.541  -5.220  1.00  0.00           H  
HETATM  104  H40 UNL     1       4.764  -3.646  -3.543  1.00  0.00           H  
HETATM  105  H41 UNL     1       3.380  -2.776  -5.143  1.00  0.00           H  
HETATM  106  H42 UNL     1       2.739  -2.148  -3.136  1.00  0.00           H  
HETATM  107  H43 UNL     1       3.151  -2.853  -0.662  1.00  0.00           H  
HETATM  108  H44 UNL     1      -1.988  -3.325  -1.839  1.00  0.00           H  
HETATM  109  H45 UNL     1      -1.960  -3.508  -3.916  1.00  0.00           H  
HETATM  110  H46 UNL     1      -3.247  -1.574  -1.266  1.00  0.00           H  
HETATM  111  H47 UNL     1      -3.164  -1.093  -4.086  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6    6   11
CONECT    6    7   67
CONECT    7    8    8   68
CONECT    8    9   10
CONECT    9   69
CONECT   10   11   11   70
CONECT   11   71
CONECT   12   13
CONECT   13   14   72   73
CONECT   14   15   63   74
CONECT   15   16
CONECT   16   17   48   75
CONECT   17   18
CONECT   18   19   19   40
CONECT   19   20   76
CONECT   20   21   21   38
CONECT   21   22   34
CONECT   22   23
CONECT   23   24   32   77
CONECT   24   25
CONECT   25   26   28   78
CONECT   26   27   79   80
CONECT   27   81
CONECT   28   29   30   82
CONECT   29   83
CONECT   30   31   32   84
CONECT   31   85
CONECT   32   33   86
CONECT   33   87
CONECT   34   35   35   88
CONECT   35   36   37
CONECT   36   89
CONECT   37   38   38   90
CONECT   38   39
CONECT   39   40   40
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   91
CONECT   43   44   44   92
CONECT   44   45   46
CONECT   45   93
CONECT   46   47   47   94
CONECT   47   95
CONECT   48   49   61   96
CONECT   49   50
CONECT   50   51   59   97
CONECT   51   52
CONECT   52   53   55   98
CONECT   53   54   99  100
CONECT   54  101
CONECT   55   56   57  102
CONECT   56  103
CONECT   57   58   59  104
CONECT   58  105
CONECT   59   60  106
CONECT   60  107
CONECT   61   62   63  108
CONECT   62  109
CONECT   63   64  110
CONECT   64  111
END

HMDB0035450
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-gl...
111117  0  0  0  0  0  0  0  0999 V2000
   -4.1909    3.4472   -0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    3.4568   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    4.6962   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    5.8704   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    7.0887   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    7.1568   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    8.3183   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    9.5300   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   10.7076   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    9.4642   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    8.3070   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    2.2864   -1.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.0489   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    0.0232   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -0.0077   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -0.6430   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.2516   -1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.4132    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.4528    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1542    2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    1.2191    3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.5818    3.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    0.5544    3.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.4769    3.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.6357    3.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -1.3509    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -1.7028    1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -1.5763    4.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.8300    3.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -1.7693    4.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.7589    4.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -0.5276    4.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -0.8669    4.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    1.9338    4.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.5725    4.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    3.2999    5.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    2.4944    3.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    1.7793    2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.7086    1.3705 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.6704    1.0555    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.0624   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    0.5230   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    0.5728   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    1.1907   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338    1.2594   -3.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    1.7402   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    1.7015   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -2.0894   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.9332   -1.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.7577   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -4.6368   -3.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -5.7718   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -6.8827   -4.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -7.2066   -3.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -5.4239   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -6.1651   -4.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -3.9529   -3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -3.7236   -4.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -3.1022   -2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -2.8447   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -2.3889   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -2.7416   -3.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -1.3535   -2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -1.3678   -3.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    4.6036   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    5.9188   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    6.2282   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    8.3530   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   10.6872   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   10.4060   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    8.3279   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    1.0980   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    0.8332   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.3999   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -0.1227   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.0542    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    1.5361    4.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -0.2874    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.6290    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380   -2.2073    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.6126    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -1.2365    5.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -3.5088    4.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -2.2716    5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -3.5877    4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.1153    5.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -1.0876    3.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    1.9887    5.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    4.2924    5.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    2.9932    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.0363   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.1157   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447    0.5553   -3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413    2.2349   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    2.1606    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -2.2898   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -4.5095   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -6.1465   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -6.5204   -5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -7.7591   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -6.4197   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -5.7860   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -5.5406   -5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -3.6459   -3.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -2.7759   -5.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -2.1482   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -2.8529   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -3.3252   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -3.5081   -3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -1.5739   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -1.0928   -4.0865 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
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 16 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 48 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 11  5  1  0
 63 14  1  0
 40 18  1  0
 47 41  1  0
 59 50  1  0
 38 20  1  0
 32 23  1  0
  3 65  1  0
  4 66  1  0
  6 67  1  0
  7 68  1  0
  9 69  1  0
 10 70  1  0
 11 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 16 75  1  0
 19 76  1  0
 23 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 36 89  1  0
 37 90  1  0
 42 91  1  0
 43 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 50 97  1  0
 52 98  1  0
 53 99  1  0
 53100  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
M  CHG  1  39   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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](e-), 5-O-b-D-glucopyranoside	HMDB

Chemical Formula

C₄₂H₄₇O₂₂

Average Molecular Weight

903.8094

Monoisotopic Molecular Weight

903.255898188

IUPAC Name

3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)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

218963-78-1

SMILES

OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=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/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1

InChI Key

ABHFLYVGOLPRKB-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
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
Quinomethane
P-quinomethane
1-hydroxy-2-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035450)
Cytoplasm (HMDB: HMDB0035450)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035450)

Source

Exogenous

Exogenous (HMDB: HMDB0035450)

Food

Food (HMDB: HMDB0035450)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0035450)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035450)

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	0.54 g/L	ALOGPS
logP	1.12	ALOGPS
logP	-0.69	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.81 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	220.38 m³·mol⁻¹	ChemAxon
Polarizability	87.83 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]+	281.651	30932474
DeepCCS	[M-H]-	279.547	30932474
DeepCCS	[M-2H]-	313.401	30932474
DeepCCS	[M+Na]+	287.765	30932474
AllCCS	[M+H]+	274.6	32859911
AllCCS	[M+H-H2O]+	275.0	32859911
AllCCS	[M+NH4]+	274.2	32859911
AllCCS	[M+Na]+	274.1	32859911
AllCCS	[M-H]-	260.6	32859911
AllCCS	[M+Na-2H]-	265.5	32859911
AllCCS	[M+HCOO]-	271.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.43 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8821 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	332.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1899.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	412.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	447.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	999.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	835.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	474.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1252.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	475.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	533.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	204.6 seconds	40023050

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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-0w29-0100000009-61fb73d22541ca9b960d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-03dl-1600000079-bb3e44ec259909852ce7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-03di-3910000201-7e5c7181527c2b1748bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 10V, Negative-QTOF	splash10-0udi-1200000009-6d35893cf2935a79f1fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 20V, Negative-QTOF	splash10-0zi0-5900000108-2617c7cc95b8010c3f90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 40V, Negative-QTOF	splash10-0006-9410000000-07ba72809f9e15ca64f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-000e-0910210721-4fb88ed19886bc1d4b11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-004m-1920150611-ac0c41880bff425b9755	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-016r-1800010910-6f89c6ef20cf67716a60	2021-09-25	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

FDB014134

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

74976906

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) → Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside	details
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside → Pelargonidin 3-sophoroside 5-glucoside	details

Showing metabocard for Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside (HMDB0035450)

MOL for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

3D MOL for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

3D SDF for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

3D-SDF for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

PDB for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

3D PDB for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

SMILES for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

INCHI for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

Structure for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

3D Structure for HMDB0035450 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions