Hmdb loader

Showing metabocard for Betavulgaroside X (HMDB0034817)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:44:40 UTC
Update Date2022-03-07 02:54:14 UTC
HMDB IDHMDB0034817
Secondary Accession Numbers
  • HMDB34817
Metabolite Identification
Common NameBetavulgaroside X
DescriptionBetavulgaroside 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
Data?1563862620
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034817 (Betavulgaroside X)


  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
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    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
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034817 (Betavulgaroside X)

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
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  -10.7160   -3.2335   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -1.4318   -2.0095    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -6.6700   -1.2143    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1346    2.8815   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9021    1.1929    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    2.1436    1.4733    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4451   -2.7021    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 64133  1  0
 64134  1  0
M  END
Download

3D SDF for HMDB0034817 (Betavulgaroside X)


  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
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    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
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   -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
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    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
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   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 46 48  1  0  0  0  0
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 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

$$$$
Download

3D-SDF for HMDB0034817 (Betavulgaroside X)

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
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M  END
Download

PDB for HMDB0034817 (Betavulgaroside X)

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
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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
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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
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3D PDB for HMDB0034817 (Betavulgaroside X)

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
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SMILES for HMDB0034817 (Betavulgaroside X)

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
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INCHI for HMDB0034817 (Betavulgaroside X)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
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-carboxylateHMDB
Chemical FormulaC46H70O18
Average Molecular Weight911.0372
Monoisotopic Molecular Weight910.456215436
IUPAC Name6-{[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 Name6-{[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 Number219805-92-2
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 KeyBOUDARFVWGDGSN-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point211 - 213 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP1.23ALOGPS
logP1.09ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area291.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity220.09 m³·mol⁻¹ChemAxon
Polarizability96.6 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-315.93230932474
DeepCCS[M+Na]+289.70630932474
AllCCS[M+H]+290.432859911
AllCCS[M+H-H2O]+290.732859911
AllCCS[M+NH4]+290.132859911
AllCCS[M+Na]+290.032859911
AllCCS[M-H]-252.832859911
AllCCS[M+Na-2H]-258.832859911
AllCCS[M+HCOO]-265.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.2 minutes32390414
Predicted by Siyang on May 30, 202215.5979 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.78 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid149.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3338.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid153.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid480.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid781.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)468.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1105.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid644.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1741.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid443.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid486.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate343.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA313.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water16.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 10V, Positive-QTOFsplash10-0ilc-0200323921-39c080f2c88493ae29122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 20V, Positive-QTOFsplash10-0gw0-0500958710-f3ae6ea6b91c0ff637772016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 40V, Positive-QTOFsplash10-00kr-2602947120-f5f1a22edffbe5b9d6ec2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 10V, Negative-QTOFsplash10-0kdm-1400113953-71dc646dae76558b43142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 20V, Negative-QTOFsplash10-0w9r-3800327930-b6f756862f77b6eb75e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 40V, Negative-QTOFsplash10-0f7o-9600314200-652332e8131d1b091ce42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 10V, Positive-QTOFsplash10-03di-0000220927-f28dff95b6f277b7cd112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 20V, Positive-QTOFsplash10-02t9-0900423403-5e4c1bc83556b7b510092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 40V, Positive-QTOFsplash10-0229-1710920213-41731e30c42bb663067d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 10V, Negative-QTOFsplash10-0a4i-0500000339-503bc6e248b5ca40ccc42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 20V, Negative-QTOFsplash10-0a4r-9400000484-050f7fce30a35d59e5f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside X 40V, Negative-QTOFsplash10-0006-7300092330-f30438882218810c672b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013375
KNApSAcK IDC00053930
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85287103
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1845781
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.