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 19:44:40 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034817

Secondary Accession Numbers

HMDB34817

Metabolite Identification

Common Name

Betavulgaroside X

Description

Betavulgaroside X belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Betavulgaroside X.

Structure

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


  Mrv0541 02241209092D          

 64 71  0  0  0  0            999 V2000
    2.8573    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -2.0625    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
   -0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    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
   -4.2874   -0.8250    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
   -4.2874   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 64  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 54  2  0  0  0  0
 38 55  1  0  0  0  0
 39 41  1  0  0  0  0
 41 43  1  0  0  0  0
 43 56  1  0  0  0  0
 43 57  1  0  0  0  0
 44 46  1  0  0  0  0
 45 49  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 53  1  0  0  0  0
 49 51  1  0  0  0  0
 56 58  1  0  0  0  0
 57 60  1  0  0  0  0
 57 63  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
M  END

HMDB0034817
     RDKit          3D
Betavulgaroside X
134141  0  0  0  0  0  0  0  0999 V2000
    6.0682   -2.6825   -2.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.7409   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.5546   -2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.7231   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.6137   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    0.6854   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    1.6045    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -0.2348   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442   -0.1917   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783   -1.3864   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -1.5146    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229   -2.7307   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218   -3.8712   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   -0.3117   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    0.6917    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0342    0.1700   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4784    1.5047   -1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5517    0.0735   -1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695   -0.9012   -2.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.7898    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    1.4833    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.3382    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -0.4453    3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.5615    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.2108   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.0723    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.3995    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.1409    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.6286    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.9134    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -0.7339    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    0.7161    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    0.8158    0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    1.1482   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    2.3307   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796    2.6475   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    4.0528   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911    4.9073   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6615    4.4649   -1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    1.7010   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6979    1.7152    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    0.3076   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9378   -0.5591   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5270   -1.3540   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8924   -0.9800   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3924   -0.8859   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0738   -2.0916    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0265   -1.8477    1.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7160   -3.2335   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004   -3.5735   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5076   -2.8180   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3867   -3.1769   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -0.0177   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -0.2943    0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    1.6555    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    2.9716    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    2.0775    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    1.3099    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    1.9978    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.8085    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.7945    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.3960    3.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -0.6626    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -1.8969   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -3.5438   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   -2.5716   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.7902   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.4829   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.2711   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.3811   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.6706    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9966   -1.7188    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -2.8752   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0399   -2.6354   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6903   -4.6104   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796   -0.6524   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4403    0.3545    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239   -0.4174   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3658    2.0034   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    1.0440   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160   -0.6009   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    2.3998   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    2.4905    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    1.2756    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    2.4265    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.0365    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -1.4729    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.5399    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.8829   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.1327    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.5314   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -1.1454    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.3742    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.2371    3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.1510    3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -2.0095    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -0.5024   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -1.2505   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -1.2411    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.9736   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    1.2885   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    2.3927   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331    4.1695   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3242    1.9759   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837    2.6264    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9073    0.1254   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0921   -1.1467   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0055    0.0363    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5063   -0.8358   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9650   -2.4008    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4315   -1.4943    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -4.1041    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6161   -3.3453   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4919   -3.4235   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6134   -3.4383   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.8619   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -1.2143    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    3.8043    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    2.8815   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    3.2016   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    2.6969    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    2.7062    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    1.1929    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    1.7031    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    3.1049    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.6091   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    2.8036    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.4697   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    2.5011    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.8381    3.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4733    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -0.6919    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -2.2520    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -2.7021    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 42 53  1  0
 53 54  1  0
 32 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 24 63  1  0
 63 64  1  0
 64  2  1  0
 63  5  1  0
 18  9  1  0
 61 22  1  0
 61 27  1  0
 58 28  1  0
 53 34  1  0
 51 44  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  9 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 14 76  1  0
 15 77  1  0
 16 78  1  0
 17 79  1  0
 18 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 23 86  1  0
 23 87  1  0
 23 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 34101  1  0
 36102  1  0
 39103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 44107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 50113  1  0
 51114  1  0
 52115  1  0
 53116  1  0
 54117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 57121  1  0
 57122  1  0
 57123  1  0
 58124  1  0
 59125  1  0
 59126  1  0
 60127  1  0
 60128  1  0
 62129  1  0
 62130  1  0
 62131  1  0
 63132  1  0
 64133  1  0
 64134  1  0
M  END


  Mrv0541 02241209092D          

 64 71  0  0  0  0            999 V2000
    2.8573    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -2.0625    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
   -0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    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
   -4.2874   -0.8250    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
   -4.2874   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 64  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 54  2  0  0  0  0
 38 55  1  0  0  0  0
 39 41  1  0  0  0  0
 41 43  1  0  0  0  0
 43 56  1  0  0  0  0
 43 57  1  0  0  0  0
 44 46  1  0  0  0  0
 45 49  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 53  1  0  0  0  0
 49 51  1  0  0  0  0
 56 58  1  0  0  0  0
 57 60  1  0  0  0  0
 57 63  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034817

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O18/c1-20-9-14-46(41(58)64-39-32(53)30(51)29(50)24(18-47)60-39)16-15-44(5)21(22(46)17-20)7-8-26-43(4)12-11-27(42(2,3)25(43)10-13-45(26,44)6)61-40-34(55)35(33(54)36(63-40)37(56)57)62-38-31(52)28(49)23(48)19-59-38/h7,22-36,38-40,47-55H,1,8-19H2,2-6H3,(H,56,57)

> <INCHI_KEY>
BOUDARFVWGDGSN-UHFFFAOYSA-N

> <FORMULA>
C46H70O18

> <MOLECULAR_WEIGHT>
911.0372

> <EXACT_MASS>
910.456215436

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
96.60005150362963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.0880105976666663

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.801826125331612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4778776125679056

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867722968173

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
220.08960000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034817
     RDKit          3D
Betavulgaroside X
134141  0  0  0  0  0  0  0  0999 V2000
    6.0682   -2.6825   -2.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.7409   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.5546   -2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.7231   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.6137   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    0.6854   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    1.6045    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -0.2348   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442   -0.1917   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783   -1.3864   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -1.5146    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229   -2.7307   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218   -3.8712   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   -0.3117   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    0.6917    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0342    0.1700   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4784    1.5047   -1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5517    0.0735   -1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695   -0.9012   -2.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.7898    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    1.4833    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.3382    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -0.4453    3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.5615    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.2108   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.0723    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.3995    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.1409    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.6286    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.9134    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -0.7339    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    0.7161    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    0.8158    0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    1.1482   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    2.3307   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796    2.6475   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    4.0528   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911    4.9073   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6615    4.4649   -1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    1.7010   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6979    1.7152    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    0.3076   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9378   -0.5591   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5270   -1.3540   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8924   -0.9800   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3924   -0.8859   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0738   -2.0916    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0265   -1.8477    1.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7160   -3.2335   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004   -3.5735   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5076   -2.8180   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3867   -3.1769   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -0.0177   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -0.2943    0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    1.6555    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    2.9716    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    2.0775    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    1.3099    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    1.9978    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.8085    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.7945    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.3960    3.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -0.6626    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -1.8969   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -3.5438   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   -2.5716   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.7902   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.4829   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.2711   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.3811   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.6706    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9966   -1.7188    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -2.8752   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0399   -2.6354   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6903   -4.6104   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796   -0.6524   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4403    0.3545    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239   -0.4174   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3658    2.0034   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    1.0440   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160   -0.6009   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    2.3998   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    2.4905    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    1.2756    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    2.4265    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.0365    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -1.4729    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.5399    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.8829   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.1327    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.5314   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -1.1454    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.3742    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.2371    3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.1510    3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -2.0095    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -0.5024   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -1.2505   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -1.2411    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.9736   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    1.2885   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    2.3927   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331    4.1695   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3242    1.9759   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837    2.6264    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9073    0.1254   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0921   -1.1467   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0055    0.0363    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5063   -0.8358   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9650   -2.4008    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4315   -1.4943    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -4.1041    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6161   -3.3453   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4919   -3.4235   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6134   -3.4383   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.8619   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -1.2143    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    3.8043    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    2.8815   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    3.2016   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    2.6969    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    2.7062    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    1.1929    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    1.7031    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    3.1049    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.6091   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    2.8036    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.4697   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    2.5011    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.8381    3.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4733    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -0.6919    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -2.2520    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -2.7021    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 42 53  1  0
 53 54  1  0
 32 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 24 63  1  0
 63 64  1  0
 64  2  1  0
 63  5  1  0
 18  9  1  0
 61 22  1  0
 61 27  1  0
 58 28  1  0
 53 34  1  0
 51 44  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  9 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 14 76  1  0
 15 77  1  0
 16 78  1  0
 17 79  1  0
 18 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 23 86  1  0
 23 87  1  0
 23 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 34101  1  0
 36102  1  0
 39103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 44107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 50113  1  0
 51114  1  0
 52115  1  0
 53116  1  0
 54117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 57121  1  0
 57122  1  0
 57123  1  0
 58124  1  0
 59125  1  0
 59126  1  0
 60127  1  0
 60128  1  0
 62129  1  0
 62130  1  0
 62131  1  0
 63132  1  0
 64133  1  0
 64134  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.334   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.334   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.002   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.002  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.332   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.332  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.335  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.335  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.003  -1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.003   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.335   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.002  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.336  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.002  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.334  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.003   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.003   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.323  -5.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.344  -5.031   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.336  -1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.003  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.003  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.335  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.335  -3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.670  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.670  -1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.002   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.002  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.002  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.671   0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.002   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.003   1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.336   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.670  -1.540   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -12.005  -3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.005  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -14.671  -3.850   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -12.005  -5.390   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.437  -2.875   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1   30   31                                                  
CONECT    4    2    6    7                                                  
CONECT    5    2   19   28   29                                             
CONECT    6    4    8                                                       
CONECT    7    4   10   26   27                                             
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    7    9   64   12                                             
CONECT   11    9   14   16   17                                             
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   11   13   15                                                  
CONECT   15   14   23   32   33                                             
CONECT   16   11                                                            
CONECT   17   11   22                                                       
CONECT   18   19                                                            
CONECT   19    5   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   44   45                                                  
CONECT   22   17   23                                                       
CONECT   23   15   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   34   35                                                  
CONECT   26    7                                                            
CONECT   27    7   28                                                       
CONECT   28    5   27                                                       
CONECT   29    5   30                                                       
CONECT   30    3   29                                                       
CONECT   31    3                                                            
CONECT   32   15                                                            
CONECT   33   15                                                            
CONECT   34   25   36                                                       
CONECT   35   25   39   42                                                  
CONECT   36   34   37   38                                                  
CONECT   37   36   39   40                                                  
CONECT   38   36   54   55                                                  
CONECT   39   35   37   41                                                  
CONECT   40   37                                                            
CONECT   41   39   43                                                       
CONECT   42   35                                                            
CONECT   43   41   56   57                                                  
CONECT   44   21   46                                                       
CONECT   45   21   49   52                                                  
CONECT   46   44   47   48                                                  
CONECT   47   46   49   50                                                  
CONECT   48   46   53                                                       
CONECT   49   45   47   51                                                  
CONECT   50   47                                                            
CONECT   51   49                                                            
CONECT   52   45                                                            
CONECT   53   48                                                            
CONECT   54   38                                                            
CONECT   55   38                                                            
CONECT   56   43   58                                                       
CONECT   57   43   60   63                                                  
CONECT   58   56   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   57   59   62                                                  
CONECT   61   59                                                            
CONECT   62   60                                                            
CONECT   63   57                                                            
CONECT   64   10                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

COMPND    HMDB0034817
HETATM    1  C1  UNL     1       6.068  -2.682  -2.294  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.378  -1.741  -1.670  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.826  -0.555  -2.361  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.917   0.723  -1.620  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.204   0.614  -0.145  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.706   0.685  -0.027  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.241   1.604   0.644  1.00  0.00           O  
HETATM    8  O2  UNL     1       7.526  -0.235  -0.637  1.00  0.00           O  
HETATM    9  C7  UNL     1       8.944  -0.192  -0.545  1.00  0.00           C  
HETATM   10  O3  UNL     1       9.378  -1.386  -0.029  1.00  0.00           O  
HETATM   11  C8  UNL     1      10.740  -1.515   0.055  1.00  0.00           C  
HETATM   12  C9  UNL     1      11.223  -2.731  -0.719  1.00  0.00           C  
HETATM   13  O4  UNL     1      10.622  -3.871  -0.184  1.00  0.00           O  
HETATM   14  C10 UNL     1      11.510  -0.312  -0.401  1.00  0.00           C  
HETATM   15  O5  UNL     1      11.567   0.692   0.568  1.00  0.00           O  
HETATM   16  C11 UNL     1      11.034   0.170  -1.732  1.00  0.00           C  
HETATM   17  O6  UNL     1      11.478   1.505  -1.866  1.00  0.00           O  
HETATM   18  C12 UNL     1       9.552   0.074  -1.929  1.00  0.00           C  
HETATM   19  O7  UNL     1       9.170  -0.901  -2.835  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.557   1.790   0.526  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.833   1.483   1.794  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.864   0.338   1.726  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.038  -0.445   3.040  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.266  -0.561   0.666  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.426  -1.211  -0.063  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.976  -1.072   0.139  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.546  -0.399   1.407  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.912  -0.141   1.350  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.503  -0.629   2.688  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.595  -0.913   0.264  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.098  -0.734   0.267  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.480   0.716   0.103  1.00  0.00           C  
HETATM   33  O8  UNL     1      -4.803   0.816   0.520  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.692   1.148  -0.467  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.322   2.331  -0.153  1.00  0.00           O  
HETATM   36  C27 UNL     1      -7.280   2.647  -1.129  1.00  0.00           C  
HETATM   37  C28 UNL     1      -7.701   4.053  -1.060  1.00  0.00           C  
HETATM   38  O10 UNL     1      -7.291   4.907  -0.257  1.00  0.00           O  
HETATM   39  O11 UNL     1      -8.662   4.465  -1.997  1.00  0.00           O  
HETATM   40  C29 UNL     1      -8.439   1.701  -0.911  1.00  0.00           C  
HETATM   41  O12 UNL     1      -8.698   1.715   0.470  1.00  0.00           O  
HETATM   42  C30 UNL     1      -7.951   0.308  -1.233  1.00  0.00           C  
HETATM   43  O13 UNL     1      -8.938  -0.559  -0.704  1.00  0.00           O  
HETATM   44  C31 UNL     1      -9.527  -1.354  -1.655  1.00  0.00           C  
HETATM   45  O14 UNL     1     -10.892  -0.980  -1.696  1.00  0.00           O  
HETATM   46  C32 UNL     1     -11.392  -0.886  -0.402  1.00  0.00           C  
HETATM   47  C33 UNL     1     -11.074  -2.092   0.437  1.00  0.00           C  
HETATM   48  O15 UNL     1     -10.026  -1.848   1.329  1.00  0.00           O  
HETATM   49  C34 UNL     1     -10.716  -3.234  -0.482  1.00  0.00           C  
HETATM   50  O16 UNL     1     -11.800  -3.573  -1.275  1.00  0.00           O  
HETATM   51  C35 UNL     1      -9.508  -2.818  -1.303  1.00  0.00           C  
HETATM   52  O17 UNL     1      -8.387  -3.177  -0.571  1.00  0.00           O  
HETATM   53  C36 UNL     1      -6.690  -0.018  -0.524  1.00  0.00           C  
HETATM   54  O18 UNL     1      -6.996  -0.294   0.827  1.00  0.00           O  
HETATM   55  C37 UNL     1      -2.654   1.655   0.890  1.00  0.00           C  
HETATM   56  C38 UNL     1      -2.629   2.972   0.090  1.00  0.00           C  
HETATM   57  C39 UNL     1      -3.463   2.077   2.146  1.00  0.00           C  
HETATM   58  C40 UNL     1      -1.264   1.310   1.222  1.00  0.00           C  
HETATM   59  C41 UNL     1      -0.292   1.998   0.316  1.00  0.00           C  
HETATM   60  C42 UNL     1       1.159   1.808   0.654  1.00  0.00           C  
HETATM   61  C43 UNL     1       1.426   0.794   1.717  1.00  0.00           C  
HETATM   62  C44 UNL     1       1.187   1.396   3.077  1.00  0.00           C  
HETATM   63  C45 UNL     1       4.771  -0.663   0.483  1.00  0.00           C  
HETATM   64  C46 UNL     1       5.160  -1.897  -0.229  1.00  0.00           C  
HETATM   65  H1  UNL     1       6.470  -3.544  -1.793  1.00  0.00           H  
HETATM   66  H2  UNL     1       6.229  -2.572  -3.355  1.00  0.00           H  
HETATM   67  H3  UNL     1       3.790  -0.790  -2.706  1.00  0.00           H  
HETATM   68  H4  UNL     1       5.407  -0.483  -3.330  1.00  0.00           H  
HETATM   69  H5  UNL     1       3.940   1.271  -1.777  1.00  0.00           H  
HETATM   70  H6  UNL     1       5.666   1.381  -2.132  1.00  0.00           H  
HETATM   71  H7  UNL     1       9.281   0.671   0.078  1.00  0.00           H  
HETATM   72  H8  UNL     1      10.997  -1.719   1.126  1.00  0.00           H  
HETATM   73  H9  UNL     1      12.315  -2.875  -0.605  1.00  0.00           H  
HETATM   74  H10 UNL     1      11.040  -2.635  -1.810  1.00  0.00           H  
HETATM   75  H11 UNL     1      10.690  -4.610  -0.861  1.00  0.00           H  
HETATM   76  H12 UNL     1      12.580  -0.652  -0.531  1.00  0.00           H  
HETATM   77  H13 UNL     1      11.440   0.354   1.477  1.00  0.00           H  
HETATM   78  H14 UNL     1      11.524  -0.417  -2.555  1.00  0.00           H  
HETATM   79  H15 UNL     1      11.366   2.003  -0.996  1.00  0.00           H  
HETATM   80  H16 UNL     1       9.151   1.044  -2.253  1.00  0.00           H  
HETATM   81  H17 UNL     1       8.316  -0.601  -3.251  1.00  0.00           H  
HETATM   82  H18 UNL     1       3.958   2.400  -0.185  1.00  0.00           H  
HETATM   83  H19 UNL     1       5.395   2.491   0.822  1.00  0.00           H  
HETATM   84  H20 UNL     1       4.637   1.276   2.562  1.00  0.00           H  
HETATM   85  H21 UNL     1       3.366   2.427   2.142  1.00  0.00           H  
HETATM   86  H22 UNL     1       3.791   0.036   3.707  1.00  0.00           H  
HETATM   87  H23 UNL     1       3.417  -1.473   2.865  1.00  0.00           H  
HETATM   88  H24 UNL     1       2.117  -0.540   3.612  1.00  0.00           H  
HETATM   89  H25 UNL     1       2.754  -1.883  -0.847  1.00  0.00           H  
HETATM   90  H26 UNL     1       0.584  -2.133   0.169  1.00  0.00           H  
HETATM   91  H27 UNL     1       0.622  -0.531  -0.773  1.00  0.00           H  
HETATM   92  H28 UNL     1       0.796  -1.145   2.221  1.00  0.00           H  
HETATM   93  H29 UNL     1      -2.284  -1.374   2.564  1.00  0.00           H  
HETATM   94  H30 UNL     1      -1.805   0.237   3.316  1.00  0.00           H  
HETATM   95  H31 UNL     1      -0.705  -1.151   3.288  1.00  0.00           H  
HETATM   96  H32 UNL     1      -1.432  -2.010   0.321  1.00  0.00           H  
HETATM   97  H33 UNL     1      -1.309  -0.502  -0.753  1.00  0.00           H  
HETATM   98  H34 UNL     1      -3.457  -1.250  -0.673  1.00  0.00           H  
HETATM   99  H35 UNL     1      -3.624  -1.241   1.089  1.00  0.00           H  
HETATM  100  H36 UNL     1      -3.481   0.974  -0.996  1.00  0.00           H  
HETATM  101  H37 UNL     1      -5.214   1.288  -1.469  1.00  0.00           H  
HETATM  102  H38 UNL     1      -6.843   2.393  -2.127  1.00  0.00           H  
HETATM  103  H39 UNL     1      -8.633   4.170  -2.965  1.00  0.00           H  
HETATM  104  H40 UNL     1      -9.324   1.976  -1.506  1.00  0.00           H  
HETATM  105  H41 UNL     1      -8.684   2.626   0.846  1.00  0.00           H  
HETATM  106  H42 UNL     1      -7.907   0.125  -2.329  1.00  0.00           H  
HETATM  107  H43 UNL     1      -9.092  -1.147  -2.637  1.00  0.00           H  
HETATM  108  H44 UNL     1     -11.005   0.036   0.107  1.00  0.00           H  
HETATM  109  H45 UNL     1     -12.506  -0.836  -0.497  1.00  0.00           H  
HETATM  110  H46 UNL     1     -11.965  -2.401   1.054  1.00  0.00           H  
HETATM  111  H47 UNL     1     -10.431  -1.494   2.165  1.00  0.00           H  
HETATM  112  H48 UNL     1     -10.441  -4.104   0.156  1.00  0.00           H  
HETATM  113  H49 UNL     1     -11.616  -3.345  -2.230  1.00  0.00           H  
HETATM  114  H50 UNL     1      -9.492  -3.423  -2.250  1.00  0.00           H  
HETATM  115  H51 UNL     1      -7.613  -3.438  -1.112  1.00  0.00           H  
HETATM  116  H52 UNL     1      -6.149  -0.862  -0.989  1.00  0.00           H  
HETATM  117  H53 UNL     1      -6.670  -1.214   1.061  1.00  0.00           H  
HETATM  118  H54 UNL     1      -2.303   3.804   0.744  1.00  0.00           H  
HETATM  119  H55 UNL     1      -2.135   2.881  -0.871  1.00  0.00           H  
HETATM  120  H56 UNL     1      -3.732   3.202  -0.080  1.00  0.00           H  
HETATM  121  H57 UNL     1      -4.316   2.697   1.794  1.00  0.00           H  
HETATM  122  H58 UNL     1      -2.849   2.706   2.802  1.00  0.00           H  
HETATM  123  H59 UNL     1      -3.902   1.193   2.633  1.00  0.00           H  
HETATM  124  H60 UNL     1      -1.156   1.703   2.292  1.00  0.00           H  
HETATM  125  H61 UNL     1      -0.513   3.105   0.252  1.00  0.00           H  
HETATM  126  H62 UNL     1      -0.450   1.609  -0.709  1.00  0.00           H  
HETATM  127  H63 UNL     1       1.586   2.804   0.897  1.00  0.00           H  
HETATM  128  H64 UNL     1       1.748   1.470  -0.251  1.00  0.00           H  
HETATM  129  H65 UNL     1       0.939   2.501   2.993  1.00  0.00           H  
HETATM  130  H66 UNL     1       0.522   0.838   3.731  1.00  0.00           H  
HETATM  131  H67 UNL     1       2.144   1.473   3.692  1.00  0.00           H  
HETATM  132  H68 UNL     1       5.254  -0.692   1.502  1.00  0.00           H  
HETATM  133  H69 UNL     1       6.146  -2.252   0.196  1.00  0.00           H  
HETATM  134  H70 UNL     1       4.445  -2.702   0.031  1.00  0.00           H  
CONECT    1    2    2   65   66
CONECT    2    3   64
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   20   63
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   71
CONECT   10   11
CONECT   11   12   14   72
CONECT   12   13   73   74
CONECT   13   75
CONECT   14   15   16   76
CONECT   15   77
CONECT   16   17   18   78
CONECT   17   79
CONECT   18   19   80
CONECT   19   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   24   61
CONECT   23   86   87   88
CONECT   24   25   25   63
CONECT   25   26   89
CONECT   26   27   90   91
CONECT   27   28   61   92
CONECT   28   29   30   58
CONECT   29   93   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33   55  100
CONECT   33   34
CONECT   34   35   53  101
CONECT   35   36
CONECT   36   37   40  102
CONECT   37   38   38   39
CONECT   39  103
CONECT   40   41   42  104
CONECT   41  105
CONECT   42   43   53  106
CONECT   43   44
CONECT   44   45   51  107
CONECT   45   46
CONECT   46   47  108  109
CONECT   47   48   49  110
CONECT   48  111
CONECT   49   50   51  112
CONECT   50  113
CONECT   51   52  114
CONECT   52  115
CONECT   53   54  116
CONECT   54  117
CONECT   55   56   57   58
CONECT   56  118  119  120
CONECT   57  121  122  123
CONECT   58   59  124
CONECT   59   60  125  126
CONECT   60   61  127  128
CONECT   61   62
CONECT   62  129  130  131
CONECT   63   64  132
CONECT   64  133  134
END

HMDB0034817
     RDKit          3D
Betavulgaroside X
134141  0  0  0  0  0  0  0  0999 V2000
    6.0682   -2.6825   -2.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.7409   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.5546   -2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.7231   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.6137   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    0.6854   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    1.6045    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -0.2348   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442   -0.1917   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783   -1.3864   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -1.5146    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229   -2.7307   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218   -3.8712   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   -0.3117   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    0.6917    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0342    0.1700   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4784    1.5047   -1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5517    0.0735   -1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695   -0.9012   -2.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.7898    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    1.4833    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.3382    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -0.4453    3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.5615    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.2108   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.0723    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.3995    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.1409    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.6286    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.9134    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -0.7339    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    0.7161    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    0.8158    0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    1.1482   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    2.3307   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796    2.6475   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    4.0528   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911    4.9073   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6615    4.4649   -1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    1.7010   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6979    1.7152    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    0.3076   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9378   -0.5591   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5270   -1.3540   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8924   -0.9800   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3924   -0.8859   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0738   -2.0916    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0265   -1.8477    1.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7160   -3.2335   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004   -3.5735   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5076   -2.8180   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3867   -3.1769   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -0.0177   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -0.2943    0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    1.6555    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    2.9716    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    2.0775    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    1.3099    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    1.9978    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.8085    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.7945    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.3960    3.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -0.6626    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -1.8969   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -3.5438   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   -2.5716   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.7902   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.4829   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.2711   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.3811   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.6706    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9966   -1.7188    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -2.8752   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0399   -2.6354   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6903   -4.6104   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796   -0.6524   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4403    0.3545    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239   -0.4174   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3658    2.0034   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    1.0440   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160   -0.6009   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    2.3998   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    2.4905    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    1.2756    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    2.4265    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.0365    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -1.4729    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.5399    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.8829   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.1327    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.5314   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -1.1454    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.3742    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.2371    3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.1510    3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -2.0095    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -0.5024   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -1.2505   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -1.2411    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.9736   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    1.2885   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    2.3927   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331    4.1695   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3242    1.9759   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837    2.6264    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9073    0.1254   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0921   -1.1467   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0055    0.0363    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5063   -0.8358   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9650   -2.4008    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4315   -1.4943    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -4.1041    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6161   -3.3453   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4919   -3.4235   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6134   -3.4383   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.8619   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -1.2143    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    3.8043    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    2.8815   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    3.2016   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    2.6969    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    2.7062    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    1.1929    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    1.7031    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    3.1049    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.6091   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    2.8036    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.4697   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    2.5011    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.8381    3.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4733    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -0.6919    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -2.2520    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -2.7021    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 42 53  1  0
 53 54  1  0
 32 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 24 63  1  0
 63 64  1  0
 64  2  1  0
 63  5  1  0
 18  9  1  0
 61 22  1  0
 61 27  1  0
 58 28  1  0
 53 34  1  0
 51 44  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  9 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 14 76  1  0
 15 77  1  0
 16 78  1  0
 17 79  1  0
 18 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 23 86  1  0
 23 87  1  0
 23 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 34101  1  0
 36102  1  0
 39103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 44107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 50113  1  0
 51114  1  0
 52115  1  0
 53116  1  0
 54117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 57121  1  0
 57122  1  0
 57123  1  0
 58124  1  0
 59125  1  0
 59126  1  0
 60127  1  0
 60128  1  0
 62129  1  0
 62130  1  0
 62131  1  0
 63132  1  0
 64133  1  0
 64134  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₄₆H₇₀O₁₈

Average Molecular Weight

911.0372

Monoisotopic Molecular Weight

910.456215436

IUPAC Name

6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

219805-92-2

SMILES

CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O

InChI Identifier

InChI=1S/C46H70O18/c1-20-9-14-46(41(58)64-39-32(53)30(51)29(50)24(18-47)60-39)16-15-44(5)21(22(46)17-20)7-8-26-43(4)12-11-27(42(2,3)25(43)10-13-45(26,44)6)61-40-34(55)35(33(54)36(63-40)37(56)57)62-38-31(52)28(49)23(48)19-59-38/h7,22-36,38-40,47-55H,1,8-19H2,2-6H3,(H,56,57)

InChI Key

BOUDARFVWGDGSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034817)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034817)

Source

Endogenous

Endogenous (HMDB: HMDB0034817)

Plant

Plant (HMDB: HMDB0034817)

Animal

Animal (HMDB: HMDB0034817)

Exogenous

Food

Food (HMDB: HMDB0034817)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034817)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034817)

Cellular process

Cell signaling (HMDB: HMDB0034817)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034817)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034817)

Nutrient

Nutrient (HMDB: HMDB0034817)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034817)

Emulsifier (HMDB: HMDB0034817)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 - 213 °C	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	0.11 g/L	ALOGPS
logP	1.23	ALOGPS
logP	1.09	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	220.09 m³·mol⁻¹	ChemAxon
Polarizability	96.6 Å³	ChemAxon
Number of Rings	8	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-2H]-	315.932	30932474
DeepCCS	[M+Na]+	289.706	30932474
AllCCS	[M+H]+	290.4	32859911
AllCCS	[M+H-H2O]+	290.7	32859911
AllCCS	[M+NH4]+	290.1	32859911
AllCCS	[M+Na]+	290.0	32859911
AllCCS	[M-H]-	252.8	32859911
AllCCS	[M+Na-2H]-	258.8	32859911
AllCCS	[M+HCOO]-	265.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 10V, Positive-QTOF	splash10-0ilc-0200323921-39c080f2c88493ae2912	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 20V, Positive-QTOF	splash10-0gw0-0500958710-f3ae6ea6b91c0ff63777	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 40V, Positive-QTOF	splash10-00kr-2602947120-f5f1a22edffbe5b9d6ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 10V, Negative-QTOF	splash10-0kdm-1400113953-71dc646dae76558b4314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 20V, Negative-QTOF	splash10-0w9r-3800327930-b6f756862f77b6eb75e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 40V, Negative-QTOF	splash10-0f7o-9600314200-652332e8131d1b091ce4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 10V, Positive-QTOF	splash10-03di-0000220927-f28dff95b6f277b7cd11	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 20V, Positive-QTOF	splash10-02t9-0900423403-5e4c1bc83556b7b51009	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 40V, Positive-QTOF	splash10-0229-1710920213-41731e30c42bb663067d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 10V, Negative-QTOF	splash10-0a4i-0500000339-503bc6e248b5ca40ccc4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 20V, Negative-QTOF	splash10-0a4r-9400000484-050f7fce30a35d59e5f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside X 40V, Negative-QTOF	splash10-0006-7300092330-f30438882218810c672b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB013375

KNApSAcK ID

C00053930

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

85287103

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1845781

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Betavulgaroside X (HMDB0034817)

MOL for HMDB0034817 (Betavulgaroside X)

3D MOL for HMDB0034817 (Betavulgaroside X)

3D SDF for HMDB0034817 (Betavulgaroside X)

3D-SDF for HMDB0034817 (Betavulgaroside X)

PDB for HMDB0034817 (Betavulgaroside X)

3D PDB for HMDB0034817 (Betavulgaroside X)

SMILES for HMDB0034817 (Betavulgaroside X)

INCHI for HMDB0034817 (Betavulgaroside X)

Structure for HMDB0034817 (Betavulgaroside X)

3D Structure for HMDB0034817 (Betavulgaroside X)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra