Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:29:58 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034614

Secondary Accession Numbers

HMDB34614

Metabolite Identification

Common Name

6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]

Description

6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make 6-methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside].

Structure

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


  Mrv0541 05061307572D          

 62 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39  7  1  0  0  0  0
 40  8  1  0  0  0  0
 41 12  2  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 51 31  1  0  0  0  0
 52 32  1  0  0  0  0
 53 33  1  0  0  0  0
 54  3  1  0  0  0  0
 54 14  1  0  0  0  0
 55  9  1  0  0  0  0
 55 35  1  0  0  0  0
 56 10  1  0  0  0  0
 56 36  1  0  0  0  0
 57 15  1  0  0  0  0
 57 37  1  0  0  0  0
 58 16  1  0  0  0  0
 58 35  1  0  0  0  0
 59 17  1  0  0  0  0
 59 36  1  0  0  0  0
 60 18  1  0  0  0  0
 60 37  1  0  0  0  0
 61 19  1  0  0  0  0
 61 38  1  0  0  0  0
 62 34  1  0  0  0  0
 62 38  1  0  0  0  0
M  END

HMDB0034614
     RDKit          3D
6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D...
116121  0  0  0  0  0  0  0  0999 V2000
   -6.2397    0.7246    5.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    0.9924    4.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8877    0.8369    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733    0.4523    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    0.2883    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920   -0.0822    0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -0.4638   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    0.4636   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    0.0731   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.5146   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.8249   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.3139   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    0.2623   -2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.3727   -3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.9541   -3.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.0290   -3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    2.0449   -1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    2.9176   -1.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.0941   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.3450   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    0.3934    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    1.0120   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    1.5012    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.9738    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8572    1.1607   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    0.0101    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    0.2083    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4690   -0.9520    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -0.5547    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4917    0.0599   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4715   -1.7367   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3265   -2.7976   -0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -2.1915   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -2.7953   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310   -1.1187   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.6541   -1.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    0.7506    2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.3808    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -0.6939    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -1.0733    3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -0.9166    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.6957    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.1875   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -1.1590   -0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -0.8787    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.1808    1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -2.0052    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -3.2139    0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -1.8801   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -2.4421    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5903    0.5517    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9678    0.4112   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    0.0329   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2826    0.6672   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7550    0.5490   -2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9471    0.1498   -3.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9819    0.8040   -2.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2195    1.0664   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6387    1.3557   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7996    1.1875    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5084    0.9379    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609    1.0826    2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    1.3153    4.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913   -0.3506    4.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496    0.9277    6.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646    0.2631    2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -0.5611   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    0.9798   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.3401   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.3108   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.2060   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.1003   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.5008   -4.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    1.8196   -4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    0.1563   -3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    2.6810   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.9087   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.6970    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0592    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    2.4977    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    2.3259    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    2.9455   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559   -0.1736    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977   -1.5364    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8866    0.2112    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4656   -1.4045    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    0.7742    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   -0.9954   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6715   -3.0118    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -3.0338   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189   -3.1259   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -1.5918   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -1.3410   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    0.7701    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    2.3235    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.3636    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.4244    4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -1.4878    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -1.2340    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.3884    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.7384   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3066    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    0.2794    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -2.1537    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -3.4550   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -2.5100   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -3.2725    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705   -0.1860   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5958   -0.8922   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6059    0.1839   -4.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1579    0.8856   -3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7087    2.2429   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1575    1.6603    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1929    0.4701   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5136    1.4982    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9212    1.3924    3.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 19 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  5 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 54 58  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 62  3  1  0
 49  7  1  0
 61 51  1  0
 43 12  1  0
 41 21  1  0
 35 26  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  7 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 12 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 19 78  1  0
 21 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 26 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 48105  1  0
 49106  1  0
 50107  1  0
 53108  1  0
 56109  1  0
 56110  1  0
 56111  1  0
 59112  1  0
 59113  1  0
 59114  1  0
 60115  1  0
 62116  1  0
M  END


  Mrv0541 05061307572D          

 62 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39  7  1  0  0  0  0
 40  8  1  0  0  0  0
 41 12  2  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 51 31  1  0  0  0  0
 52 32  1  0  0  0  0
 53 33  1  0  0  0  0
 54  3  1  0  0  0  0
 54 14  1  0  0  0  0
 55  9  1  0  0  0  0
 55 35  1  0  0  0  0
 56 10  1  0  0  0  0
 56 36  1  0  0  0  0
 57 15  1  0  0  0  0
 57 37  1  0  0  0  0
 58 16  1  0  0  0  0
 58 35  1  0  0  0  0
 59 17  1  0  0  0  0
 59 36  1  0  0  0  0
 60 18  1  0  0  0  0
 60 37  1  0  0  0  0
 61 19  1  0  0  0  0
 61 38  1  0  0  0  0
 62 34  1  0  0  0  0
 62 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034614

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3

> <INCHI_KEY>
VCHBPQZDLAWBAE-UHFFFAOYSA-N

> <FORMULA>
C38H54O24

> <MOLECULAR_WEIGHT>
894.821

> <EXACT_MASS>
894.300502656

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
86.89543012919967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(8-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-4.661585458666663

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.694688296355137

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.594552267923213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
383.3600000000002

> <JCHEM_REFRACTIVITY>
197.76150000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(8-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034614
     RDKit          3D
6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D...
116121  0  0  0  0  0  0  0  0999 V2000
   -6.2397    0.7246    5.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    0.9924    4.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8877    0.8369    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733    0.4523    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    0.2883    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920   -0.0822    0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -0.4638   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    0.4636   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    0.0731   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.5146   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.8249   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.3139   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    0.2623   -2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.3727   -3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.9541   -3.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.0290   -3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    2.0449   -1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    2.9176   -1.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.0941   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.3450   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    0.3934    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    1.0120   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    1.5012    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.9738    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8572    1.1607   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    0.0101    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    0.2083    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4690   -0.9520    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -0.5547    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4917    0.0599   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4715   -1.7367   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3265   -2.7976   -0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -2.1915   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -2.7953   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310   -1.1187   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.6541   -1.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    0.7506    2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.3808    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -0.6939    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -1.0733    3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -0.9166    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.6957    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.1875   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -1.1590   -0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -0.8787    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.1808    1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -2.0052    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -3.2139    0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -1.8801   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -2.4421    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5903    0.5517    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9678    0.4112   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    0.0329   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2826    0.6672   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7550    0.5490   -2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9471    0.1498   -3.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9819    0.8040   -2.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2195    1.0664   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6387    1.3557   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7996    1.1875    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5084    0.9379    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609    1.0826    2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    1.3153    4.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913   -0.3506    4.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496    0.9277    6.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646    0.2631    2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -0.5611   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    0.9798   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.3401   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.3108   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.2060   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.1003   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.5008   -4.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    1.8196   -4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    0.1563   -3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    2.6810   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.9087   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.6970    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0592    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    2.4977    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    2.3259    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    2.9455   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559   -0.1736    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977   -1.5364    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8866    0.2112    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4656   -1.4045    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    0.7742    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   -0.9954   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6715   -3.0118    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -3.0338   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189   -3.1259   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -1.5918   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -1.3410   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    0.7701    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    2.3235    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.3636    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.4244    4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -1.4878    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -1.2340    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.3884    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.7384   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3066    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    0.2794    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -2.1537    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -3.4550   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -2.5100   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -3.2725    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705   -0.1860   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5958   -0.8922   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6059    0.1839   -4.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1579    0.8856   -3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7087    2.2429   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1575    1.6603    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1929    0.4701   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5136    1.4982    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9212    1.3924    3.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 19 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  5 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 54 58  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 62  3  1  0
 49  7  1  0
 61 51  1  0
 43 12  1  0
 41 21  1  0
 35 26  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  7 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 12 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 19 78  1  0
 21 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 26 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 48105  1  0
 49106  1  0
 50107  1  0
 53108  1  0
 56109  1  0
 56110  1  0
 56111  1  0
 59112  1  0
 59113  1  0
 59114  1  0
 60115  1  0
 62116  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.671  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   54                                                            
CONECT    4   11   13                                                       
CONECT    5   13   14                                                       
CONECT    6   14   15                                                       
CONECT    7   16   39                                                       
CONECT    8   17   40                                                       
CONECT    9   19   55                                                       
CONECT   10   18   56                                                       
CONECT   11    1    4   20                                                  
CONECT   12    2   20   41                                                  
CONECT   13    4    5   21                                                  
CONECT   14    5    6   54                                                  
CONECT   15    6   21   57                                                  
CONECT   16    7   22   58                                                  
CONECT   17    8   25   59                                                  
CONECT   18   10   23   60                                                  
CONECT   19    9   24   61                                                  
CONECT   20   11   12   26                                                  
CONECT   21   13   15   26                                                  
CONECT   22   16   27   42                                                  
CONECT   23   18   28   43                                                  
CONECT   24   19   29   44                                                  
CONECT   25   17   34   45                                                  
CONECT   26   20   21   46                                                  
CONECT   27   22   30   47                                                  
CONECT   28   23   31   48                                                  
CONECT   29   24   32   49                                                  
CONECT   30   27   35   50                                                  
CONECT   31   28   37   51                                                  
CONECT   32   29   38   52                                                  
CONECT   33   34   36   53                                                  
CONECT   34   25   33   62                                                  
CONECT   35   30   55   58                                                  
CONECT   36   33   56   59                                                  
CONECT   37   31   57   60                                                  
CONECT   38   32   61   62                                                  
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41   12                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54    3   14                                                       
CONECT   55    9   35                                                       
CONECT   56   10   36                                                       
CONECT   57   15   37                                                       
CONECT   58   16   35                                                       
CONECT   59   17   36                                                       
CONECT   60   18   37                                                       
CONECT   61   19   38                                                       
CONECT   62   34   38                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

COMPND    HMDB0034614
HETATM    1  C1  UNL     1      -6.240   0.725   5.112  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.575   0.992   4.732  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.888   0.837   3.368  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.973   0.452   2.445  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.269   0.288   1.059  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.292  -0.082   0.313  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.287  -0.464  -0.456  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.254   0.464  -0.570  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.976   0.073  -0.541  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.469  -0.515  -1.835  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.134  -0.825  -1.820  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.327   0.314  -1.736  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.471   0.262  -2.891  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.252   1.373  -3.052  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.469   0.954  -3.859  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.166  -0.029  -3.186  1.00  0.00           O  
HETATM   17  C11 UNL     1       1.637   2.045  -1.765  1.00  0.00           C  
HETATM   18  O7  UNL     1       0.595   2.918  -1.418  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.802   1.094  -0.620  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.918   0.345  -0.616  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.786   0.393   0.425  1.00  0.00           C  
HETATM   22  O9  UNL     1       4.954   1.012  -0.108  1.00  0.00           O  
HETATM   23  C14 UNL     1       5.742   1.501   0.938  1.00  0.00           C  
HETATM   24  C15 UNL     1       7.063   1.974   0.433  1.00  0.00           C  
HETATM   25  O10 UNL     1       7.857   1.161  -0.269  1.00  0.00           O  
HETATM   26  C16 UNL     1       8.381   0.010   0.214  1.00  0.00           C  
HETATM   27  O11 UNL     1       9.766   0.208   0.305  1.00  0.00           O  
HETATM   28  C17 UNL     1      10.469  -0.952   0.612  1.00  0.00           C  
HETATM   29  C18 UNL     1      11.884  -0.555   0.921  1.00  0.00           C  
HETATM   30  O12 UNL     1      12.492   0.060  -0.151  1.00  0.00           O  
HETATM   31  C19 UNL     1      10.472  -1.737  -0.707  1.00  0.00           C  
HETATM   32  O13 UNL     1      11.327  -2.798  -0.659  1.00  0.00           O  
HETATM   33  C20 UNL     1       9.038  -2.192  -0.866  1.00  0.00           C  
HETATM   34  O14 UNL     1       8.924  -2.795  -2.116  1.00  0.00           O  
HETATM   35  C21 UNL     1       8.031  -1.119  -0.722  1.00  0.00           C  
HETATM   36  O15 UNL     1       7.699  -0.654  -1.997  1.00  0.00           O  
HETATM   37  C22 UNL     1       5.679   0.751   2.202  1.00  0.00           C  
HETATM   38  O16 UNL     1       4.810   1.381   3.153  1.00  0.00           O  
HETATM   39  C23 UNL     1       5.265  -0.694   2.041  1.00  0.00           C  
HETATM   40  O17 UNL     1       4.746  -1.073   3.302  1.00  0.00           O  
HETATM   41  C24 UNL     1       4.238  -0.917   0.961  1.00  0.00           C  
HETATM   42  O18 UNL     1       3.231  -1.696   1.520  1.00  0.00           O  
HETATM   43  C25 UNL     1       0.589   0.187  -0.566  1.00  0.00           C  
HETATM   44  O19 UNL     1       0.954  -1.159  -0.481  1.00  0.00           O  
HETATM   45  C26 UNL     1      -2.647  -0.879   0.596  1.00  0.00           C  
HETATM   46  O20 UNL     1      -2.522  -0.181   1.807  1.00  0.00           O  
HETATM   47  C27 UNL     1      -3.606  -2.005   0.681  1.00  0.00           C  
HETATM   48  O21 UNL     1      -2.956  -3.214   0.295  1.00  0.00           O  
HETATM   49  C28 UNL     1      -4.807  -1.880  -0.160  1.00  0.00           C  
HETATM   50  O22 UNL     1      -5.877  -2.442   0.601  1.00  0.00           O  
HETATM   51  C29 UNL     1      -8.590   0.552   0.683  1.00  0.00           C  
HETATM   52  C30 UNL     1      -8.968   0.411  -0.667  1.00  0.00           C  
HETATM   53  O23 UNL     1      -8.048   0.033  -1.537  1.00  0.00           O  
HETATM   54  C31 UNL     1     -10.283   0.667  -1.060  1.00  0.00           C  
HETATM   55  C32 UNL     1     -10.755   0.549  -2.426  1.00  0.00           C  
HETATM   56  C33 UNL     1      -9.947   0.150  -3.603  1.00  0.00           C  
HETATM   57  O24 UNL     1     -11.982   0.804  -2.699  1.00  0.00           O  
HETATM   58  C34 UNL     1     -11.220   1.066  -0.094  1.00  0.00           C  
HETATM   59  C35 UNL     1     -12.639   1.356  -0.440  1.00  0.00           C  
HETATM   60  C36 UNL     1     -10.800   1.188   1.203  1.00  0.00           C  
HETATM   61  C37 UNL     1      -9.508   0.938   1.603  1.00  0.00           C  
HETATM   62  C38 UNL     1      -9.161   1.083   2.952  1.00  0.00           C  
HETATM   63  H1  UNL     1      -5.493   1.315   4.583  1.00  0.00           H  
HETATM   64  H2  UNL     1      -5.991  -0.351   4.941  1.00  0.00           H  
HETATM   65  H3  UNL     1      -6.150   0.928   6.208  1.00  0.00           H  
HETATM   66  H4  UNL     1      -5.965   0.263   2.801  1.00  0.00           H  
HETATM   67  H5  UNL     1      -5.615  -0.561  -1.550  1.00  0.00           H  
HETATM   68  H6  UNL     1      -2.347   0.980  -0.329  1.00  0.00           H  
HETATM   69  H7  UNL     1      -3.104  -1.340  -2.218  1.00  0.00           H  
HETATM   70  H8  UNL     1      -2.635   0.311  -2.601  1.00  0.00           H  
HETATM   71  H9  UNL     1      -0.959   1.206  -1.717  1.00  0.00           H  
HETATM   72  H10 UNL     1       0.708   2.100  -3.689  1.00  0.00           H  
HETATM   73  H11 UNL     1       2.127   0.501  -4.833  1.00  0.00           H  
HETATM   74  H12 UNL     1       3.098   1.820  -4.138  1.00  0.00           H  
HETATM   75  H13 UNL     1       4.127   0.156  -3.100  1.00  0.00           H  
HETATM   76  H14 UNL     1       2.506   2.681  -1.968  1.00  0.00           H  
HETATM   77  H15 UNL     1       0.432   2.909  -0.441  1.00  0.00           H  
HETATM   78  H16 UNL     1       1.783   1.697   0.329  1.00  0.00           H  
HETATM   79  H17 UNL     1       3.500   1.059   1.248  1.00  0.00           H  
HETATM   80  H18 UNL     1       5.173   2.498   1.177  1.00  0.00           H  
HETATM   81  H19 UNL     1       7.657   2.326   1.350  1.00  0.00           H  
HETATM   82  H20 UNL     1       6.874   2.946  -0.160  1.00  0.00           H  
HETATM   83  H21 UNL     1       8.056  -0.174   1.247  1.00  0.00           H  
HETATM   84  H22 UNL     1       9.998  -1.536   1.421  1.00  0.00           H  
HETATM   85  H23 UNL     1      11.887   0.211   1.759  1.00  0.00           H  
HETATM   86  H24 UNL     1      12.466  -1.405   1.342  1.00  0.00           H  
HETATM   87  H25 UNL     1      13.136   0.774   0.137  1.00  0.00           H  
HETATM   88  H26 UNL     1      10.741  -0.995  -1.482  1.00  0.00           H  
HETATM   89  H27 UNL     1      11.671  -3.012   0.220  1.00  0.00           H  
HETATM   90  H28 UNL     1       8.877  -3.034  -0.132  1.00  0.00           H  
HETATM   91  H29 UNL     1       9.819  -3.126  -2.404  1.00  0.00           H  
HETATM   92  H30 UNL     1       7.099  -1.592  -0.319  1.00  0.00           H  
HETATM   93  H31 UNL     1       7.241  -1.341  -2.517  1.00  0.00           H  
HETATM   94  H32 UNL     1       6.643   0.770   2.726  1.00  0.00           H  
HETATM   95  H33 UNL     1       4.777   2.323   2.855  1.00  0.00           H  
HETATM   96  H34 UNL     1       6.127  -1.364   1.885  1.00  0.00           H  
HETATM   97  H35 UNL     1       4.959  -0.424   4.008  1.00  0.00           H  
HETATM   98  H36 UNL     1       4.746  -1.488   0.129  1.00  0.00           H  
HETATM   99  H37 UNL     1       2.955  -1.234   2.366  1.00  0.00           H  
HETATM  100  H38 UNL     1      -0.021   0.388   0.348  1.00  0.00           H  
HETATM  101  H39 UNL     1       0.382  -1.738  -1.044  1.00  0.00           H  
HETATM  102  H40 UNL     1      -1.651  -1.307   0.380  1.00  0.00           H  
HETATM  103  H41 UNL     1      -3.392   0.279   1.972  1.00  0.00           H  
HETATM  104  H42 UNL     1      -3.848  -2.154   1.775  1.00  0.00           H  
HETATM  105  H43 UNL     1      -3.220  -3.455  -0.629  1.00  0.00           H  
HETATM  106  H44 UNL     1      -4.790  -2.510  -1.068  1.00  0.00           H  
HETATM  107  H45 UNL     1      -5.468  -3.272   0.989  1.00  0.00           H  
HETATM  108  H46 UNL     1      -7.770  -0.186  -2.400  1.00  0.00           H  
HETATM  109  H47 UNL     1      -9.596  -0.892  -3.553  1.00  0.00           H  
HETATM  110  H48 UNL     1     -10.606   0.184  -4.545  1.00  0.00           H  
HETATM  111  H49 UNL     1      -9.158   0.886  -3.850  1.00  0.00           H  
HETATM  112  H50 UNL     1     -12.709   2.243  -1.089  1.00  0.00           H  
HETATM  113  H51 UNL     1     -13.158   1.660   0.519  1.00  0.00           H  
HETATM  114  H52 UNL     1     -13.193   0.470  -0.785  1.00  0.00           H  
HETATM  115  H53 UNL     1     -11.514   1.498   1.965  1.00  0.00           H  
HETATM  116  H54 UNL     1      -9.921   1.392   3.649  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3
CONECT    3    4    4   62
CONECT    4    5   66
CONECT    5    6   51   51
CONECT    6    7
CONECT    7    8   49   67
CONECT    8    9
CONECT    9   10   45   68
CONECT   10   11   69   70
CONECT   11   12
CONECT   12   13   43   71
CONECT   13   14
CONECT   14   15   17   72
CONECT   15   16   73   74
CONECT   16   75
CONECT   17   18   19   76
CONECT   18   77
CONECT   19   20   43   78
CONECT   20   21
CONECT   21   22   41   79
CONECT   22   23
CONECT   23   24   37   80
CONECT   24   25   81   82
CONECT   25   26
CONECT   26   27   35   83
CONECT   27   28
CONECT   28   29   31   84
CONECT   29   30   85   86
CONECT   30   87
CONECT   31   32   33   88
CONECT   32   89
CONECT   33   34   35   90
CONECT   34   91
CONECT   35   36   92
CONECT   36   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   41   96
CONECT   40   97
CONECT   41   42   98
CONECT   42   99
CONECT   43   44  100
CONECT   44  101
CONECT   45   46   47  102
CONECT   46  103
CONECT   47   48   49  104
CONECT   48  105
CONECT   49   50  106
CONECT   50  107
CONECT   51   52   61
CONECT   52   53   54   54
CONECT   53  108
CONECT   54   55   58
CONECT   55   56   57   57
CONECT   56  109  110  111
CONECT   58   59   60   60
CONECT   59  112  113  114
CONECT   60   61  115
CONECT   61   62   62
CONECT   62  116
END

HMDB0034614
     RDKit          3D
6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D...
116121  0  0  0  0  0  0  0  0999 V2000
   -6.2397    0.7246    5.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    0.9924    4.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8877    0.8369    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733    0.4523    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    0.2883    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920   -0.0822    0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -0.4638   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    0.4636   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    0.0731   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.5146   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.8249   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.3139   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    0.2623   -2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.3727   -3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.9541   -3.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.0290   -3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    2.0449   -1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    2.9176   -1.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.0941   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.3450   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    0.3934    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    1.0120   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    1.5012    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.9738    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8572    1.1607   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    0.0101    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    0.2083    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4690   -0.9520    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -0.5547    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4917    0.0599   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4715   -1.7367   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3265   -2.7976   -0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -2.1915   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -2.7953   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310   -1.1187   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.6541   -1.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    0.7506    2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.3808    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -0.6939    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -1.0733    3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -0.9166    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.6957    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.1875   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -1.1590   -0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -0.8787    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.1808    1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -2.0052    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -3.2139    0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -1.8801   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -2.4421    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5903    0.5517    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9678    0.4112   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    0.0329   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2826    0.6672   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7550    0.5490   -2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9471    0.1498   -3.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9819    0.8040   -2.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2195    1.0664   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6387    1.3557   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7996    1.1875    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5084    0.9379    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609    1.0826    2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    1.3153    4.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913   -0.3506    4.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496    0.9277    6.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646    0.2631    2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -0.5611   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    0.9798   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.3401   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.3108   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.2060   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.1003   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.5008   -4.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    1.8196   -4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    0.1563   -3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    2.6810   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.9087   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.6970    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0592    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    2.4977    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    2.3259    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    2.9455   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559   -0.1736    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977   -1.5364    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8866    0.2112    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4656   -1.4045    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    0.7742    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   -0.9954   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6715   -3.0118    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -3.0338   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189   -3.1259   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -1.5918   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -1.3410   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    0.7701    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    2.3235    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.3636    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.4244    4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -1.4878    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -1.2340    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.3884    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.7384   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3066    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    0.2794    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -2.1537    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -3.4550   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -2.5100   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -3.2725    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705   -0.1860   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5958   -0.8922   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6059    0.1839   -4.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1579    0.8856   -3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7087    2.2429   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1575    1.6603    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1929    0.4701   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5136    1.4982    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9212    1.3924    3.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 19 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  5 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 54 58  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 62  3  1  0
 49  7  1  0
 61 51  1  0
 43 12  1  0
 41 21  1  0
 35 26  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  7 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 12 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 19 78  1  0
 21 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 26 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 48105  1  0
 49106  1  0
 50107  1  0
 53108  1  0
 56109  1  0
 56110  1  0
 56111  1  0
 59112  1  0
 59113  1  0
 59114  1  0
 60115  1  0
 62116  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₅₄O₂₄

Average Molecular Weight

894.821

Monoisotopic Molecular Weight

894.300502656

IUPAC Name

1-(8-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one

Traditional Name

CAS Registry Number

245724-10-1

SMILES

COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

InChI Identifier

InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3

InChI Key

VCHBPQZDLAWBAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Phenolic glycoside
Glycosyl compound
1-naphthol
O-glycosyl compound
Naphthalene
Acetophenone
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034614)
Cytoplasm (HMDB: HMDB0034614)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034614)

Source

Exogenous

Exogenous (HMDB: HMDB0034614)

Food

Food (HMDB: HMDB0034614)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0034614)

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	20.6 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	383.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	197.76 m³·mol⁻¹	ChemAxon
Polarizability	86.9 Å³	ChemAxon
Number of Rings	6	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]+	271.945	30932474
DeepCCS	[M-H]-	270.12	30932474
DeepCCS	[M-2H]-	303.661	30932474
DeepCCS	[M+Na]+	277.671	30932474
AllCCS	[M+H]+	271.6	32859911
AllCCS	[M+H-H2O]+	272.1	32859911
AllCCS	[M+NH4]+	271.1	32859911
AllCCS	[M+Na]+	270.9	32859911
AllCCS	[M-H]-	277.8	32859911
AllCCS	[M+Na-2H]-	282.7	32859911
AllCCS	[M+HCOO]-	288.0	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.	3.36 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4925 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	373.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1628.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	218.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	416.8 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	466.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	861.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	835.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	270.3 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	1363.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	526.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	442.8 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	395.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]	COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	5287.4	Standard polar	33892256
6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]	COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	6361.8	Standard non polar	33892256
6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]	COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	7441.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-002b-0181170190-becd0c707b5c67046500	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-0002-0191130000-67be1e9d54446e44ce92	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-002b-0391010010-1a10862246e702993611	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-004m-1471340190-b85b8ab9be094ec4fae5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-002b-1491130030-2dd0984a80213aa059d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-0002-1190000000-fe73bee03ed7d72a0d0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-007k-0190050000-8a879d0017c5c9e62135	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-0032-0391030000-b5253262f3ac92e95418	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-0002-2952020010-6f161257dd7ae351e98b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-0006-0010000090-2080619f50ee4ea83f98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-06rx-2301240490-0b0050e2c24fcd85f53d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-0691-4292030020-bf7df39eec572aab96b7	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

FDB013132

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

85238177

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] (HMDB0034614)

MOL for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

3D MOL for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

3D SDF for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

3D-SDF for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

PDB for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

3D PDB for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

SMILES for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

INCHI for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

Structure for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

3D Structure for HMDB0034614 (6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra