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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:09:40 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033427

Secondary Accession Numbers

HMDB33427

Metabolite Identification

Common Name

Betavulgaroside VII

Description

Betavulgaroside VII belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Betavulgaroside VII.

Structure

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


  Mrv0541 05061307072D          

 57 62  0  0  0  0            999 V2000
   11.2440    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3046    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453   -0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4888    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0598   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4888    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7743    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0598    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0598    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2020   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4888    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7743    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7743    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393   -3.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -2.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -2.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -2.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4888   -0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2032    0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 20  7  2  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
 25 18  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 28  1  0  0  0  0
 34 27  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 13  1  0  0  0  0
 36 17  1  0  0  0  0
 37  3  1  0  0  0  0
 37 11  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38  4  1  0  0  0  0
 38 19  1  0  0  0  0
 38 22  1  0  0  0  0
 38 24  1  0  0  0  0
 39  5  1  0  0  0  0
 39 14  1  0  0  0  0
 39 20  1  0  0  0  0
 40  6  1  0  0  0  0
 40 12  1  0  0  0  0
 40 23  1  0  0  0  0
 40 39  1  0  0  0  0
 41 15  1  0  0  0  0
 41 16  1  0  0  0  0
 41 21  1  0  0  0  0
 41 35  1  0  0  0  0
 42 19  1  0  0  0  0
 43 25  2  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 31  2  0  0  0  0
 49 31  1  0  0  0  0
 50 32  2  0  0  0  0
 51 32  1  0  0  0  0
 52 35  2  0  0  0  0
 53 35  1  0  0  0  0
 54 18  1  0  0  0  0
 54 33  1  0  0  0  0
 55 24  1  0  0  0  0
 55 34  1  0  0  0  0
 56 29  1  0  0  0  0
 56 33  1  0  0  0  0
 57 30  1  0  0  0  0
 57 34  1  0  0  0  0
M  END

HMDB0033427
     RDKit          3D
Betavulgaroside VII
119124  0  0  0  0  0  0  0  0999 V2000
   -8.1773    1.0987   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1916    0.7198    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    1.2927    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2868   -0.7589    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -1.3134    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739   -0.8290    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3796   -0.6029    3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    0.5273    3.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982   -1.6741    4.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -1.9752    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -1.6985    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -0.7545   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -1.4172   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.4884    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    1.6732   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.7602   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.6583   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    0.8808   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.3837   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    1.9782   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.2303   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.0092   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    1.1293   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    1.1939   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.4763   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    2.7969   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992    4.1209   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    4.6835    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743    4.8108   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    1.8088    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    2.0081    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.3618    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.4211    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   -1.3240    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -1.1649    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053   -1.0231    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1290   -0.8666    3.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4249   -0.7174    4.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1657   -0.8772    2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555   -2.7312    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -2.9923   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009   -2.9127   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370   -3.2567   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709   -2.6884    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    0.2345   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    0.6681   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.2556   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -0.1723    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -1.4147   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -2.6045   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -0.3828   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.4721   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -1.8276   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -0.6177   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -0.6476   -2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    0.4747    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512    1.3314    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540    1.4071   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    0.2547   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8139    1.9836   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786    1.4871    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3601    0.6128    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7406    2.2608    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0035   -1.2562   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4077   -1.0105    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6636   -2.4425    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3933   -1.1881    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486   -2.1933    3.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -2.8917    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366   -2.3648    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -1.2931    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -2.6824    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -2.0711   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -0.6536   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -2.1306   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.5656    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    2.7525   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    1.5547   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.7296    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.6929   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    1.9760   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    2.2391   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    2.9412   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    1.8220    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    3.1035   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    2.5094    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.9283   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.0937   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    2.9280    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    4.9575   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    1.9880   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.9854    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    0.0976    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882   -1.3119    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.0853    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.9227    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -1.6645    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921   -3.4562    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827   -3.0362   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994   -2.2113   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -0.8084   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    1.6481   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -1.1783    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.6268    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.0154    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307072D          

 57 62  0  0  0  0            999 V2000
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   12.3046    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0177   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4862    1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -2.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0585   -1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3441   -0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
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 41 21  1  0  0  0  0
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 42 19  1  0  0  0  0
 43 25  2  0  0  0  0
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 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
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 49 31  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0033427

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O16/c1-36(2)13-15-41(35(52)53)16-14-39(5)20(21(41)17-36)7-8-23-37(3)11-10-24(38(4,19-42)22(37)9-12-40(23,39)6)55-34-27(46)29(26(45)30(57-34)32(50)51)56-33(28(47)31(48)49)54-18-25(43)44/h7,21-24,26-30,33-34,42,45-47H,8-19H2,1-6H3,(H,43,44)(H,48,49)(H,50,51)(H,52,53)

> <INCHI_KEY>
CGACRJSIKAAWCW-UHFFFAOYSA-N

> <FORMULA>
C41H62O16

> <MOLECULAR_WEIGHT>
810.9214

> <EXACT_MASS>
810.403785936

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
85.1164914403613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.263351126999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.1594563334303487

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6146687562181805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9551896922627447

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
196.41900000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033427
     RDKit          3D
Betavulgaroside VII
119124  0  0  0  0  0  0  0  0999 V2000
   -8.1773    1.0987   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1916    0.7198    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    1.2927    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2868   -0.7589    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -1.3134    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739   -0.8290    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3796   -0.6029    3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    0.5273    3.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982   -1.6741    4.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -1.9752    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -1.6985    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -0.7545   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -1.4172   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.4884    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    1.6732   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.7602   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.6583   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    0.8808   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.3837   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    1.9782   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.2303   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.0092   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    1.1293   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3370   -3.2567   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3380    0.2345   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    0.6681   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.2556   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -0.1723    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7134   -2.6045   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6829    1.0937   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    2.9280    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    4.9575   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    1.9880   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.9854    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    0.0976    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882   -1.3119    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.0853    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.9227    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -1.6645    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921   -3.4562    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827   -3.0362   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994   -2.2113   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -0.8084   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    1.6481   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -1.1783    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.6268    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.0154    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.4582   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.2839   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -3.0138    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.5789    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.2048   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7926   -2.1282    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -2.6620   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -1.6779   -2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.2651   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.0217   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948    1.0385    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4856    1.6913    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7206    2.3081    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      20.989   5.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.969   5.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.310   0.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.966  -4.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.311  -1.528   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.999   0.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.978   2.322   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.644   1.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.644  -3.068   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.643  -0.758   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.977   0.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.978  -2.298   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.312   3.862   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.645  -0.758   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.312   2.322   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.979   0.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.645   3.862   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.307   0.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.987  -4.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.311   1.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.645   2.322   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.310  -2.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.644   0.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.643  -2.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.307   1.552   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.308  -0.758   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.642  -3.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.307  -3.068   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.308  -2.298   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.642   0.012   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.307  -4.608   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.642   1.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.641  -2.298   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.975  -2.298   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.312   0.782   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.979   4.632   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.310  -0.758   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.977  -3.068   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.311   0.012   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.978  -0.758   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.979   1.552   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.513  -5.695   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.973   2.322   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.641   2.322   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.974   0.012   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.642  -4.608   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.973  -2.298   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.641  -5.378   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.974  -5.378   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.976   2.322   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.308   2.322   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      23.312  -0.758   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.646   1.552   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.641  -0.758   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.309  -3.068   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.975  -3.068   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.976  -0.758   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7    8   20                                                       
CONECT    8    7   23                                                       
CONECT    9   12   22                                                       
CONECT   10   11   24                                                       
CONECT   11   10   37                                                       
CONECT   12    9   40                                                       
CONECT   13   15   36                                                       
CONECT   14   16   39                                                       
CONECT   15   13   41                                                       
CONECT   16   14   41                                                       
CONECT   17   21   36                                                       
CONECT   18   25   54                                                       
CONECT   19   38   42                                                       
CONECT   20    7   21   39                                                  
CONECT   21   17   20   41                                                  
CONECT   22    9   37   38                                                  
CONECT   23    8   37   40                                                  
CONECT   24   10   38   55                                                  
CONECT   25   18   43   44                                                  
CONECT   26   29   30   45                                                  
CONECT   27   29   34   46                                                  
CONECT   28   31   33   47                                                  
CONECT   29   26   27   56                                                  
CONECT   30   26   32   57                                                  
CONECT   31   28   48   49                                                  
CONECT   32   30   50   51                                                  
CONECT   33   28   54   56                                                  
CONECT   34   27   55   57                                                  
CONECT   35   41   52   53                                                  
CONECT   36    1    2   13   17                                             
CONECT   37    3   11   22   23                                             
CONECT   38    4   19   22   24                                             
CONECT   39    5   14   20   40                                             
CONECT   40    6   12   23   39                                             
CONECT   41   15   16   21   35                                             
CONECT   42   19                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   31                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   32                                                            
CONECT   52   35                                                            
CONECT   53   35                                                            
CONECT   54   18   33                                                       
CONECT   55   24   34                                                       
CONECT   56   29   33                                                       
CONECT   57   30   34                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0033427
HETATM    1  C1  UNL     1      -8.177   1.099  -1.405  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.192   0.720   0.089  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.536   1.293   0.595  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.287  -0.759   0.142  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.665  -1.313   1.363  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.274  -0.829   1.709  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.380  -0.603   3.231  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.179   0.527   3.720  1.00  0.00           O  
HETATM    9  O2  UNL     1      -6.698  -1.674   4.023  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.334  -1.975   1.500  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.050  -1.699   0.819  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.177  -0.755  -0.362  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.202  -1.417  -1.288  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.780   0.488   0.143  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.293   1.673  -0.260  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.145   1.760  -1.204  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.222   0.658  -0.658  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.779   0.881  -0.938  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.524   1.384  -2.300  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.249   1.978  -0.013  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.212   2.230  -0.245  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.982   1.009  -0.717  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.277   1.129  -0.216  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.213   1.194  -1.216  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.798   2.476  -1.292  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.459   2.797  -0.119  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.099   4.121  -0.295  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.779   4.684   0.611  1.00  0.00           O  
HETATM   29  O6  UNL     1       5.974   4.811  -1.492  1.00  0.00           O  
HETATM   30  C24 UNL     1       6.495   1.809   0.283  1.00  0.00           C  
HETATM   31  O7  UNL     1       6.777   2.008   1.651  1.00  0.00           O  
HETATM   32  C25 UNL     1       6.053   0.362   0.156  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.226  -0.421   0.044  1.00  0.00           O  
HETATM   34  C26 UNL     1       7.380  -1.324   1.064  1.00  0.00           C  
HETATM   35  O9  UNL     1       8.671  -1.165   1.577  1.00  0.00           O  
HETATM   36  C27 UNL     1       8.705  -1.023   2.949  1.00  0.00           C  
HETATM   37  C28 UNL     1      10.129  -0.867   3.339  1.00  0.00           C  
HETATM   38  O10 UNL     1      10.425  -0.717   4.553  1.00  0.00           O  
HETATM   39  O11 UNL     1      11.166  -0.877   2.421  1.00  0.00           O  
HETATM   40  C29 UNL     1       7.355  -2.731   0.460  1.00  0.00           C  
HETATM   41  O12 UNL     1       6.163  -2.992  -0.186  1.00  0.00           O  
HETATM   42  C30 UNL     1       8.501  -2.913  -0.473  1.00  0.00           C  
HETATM   43  O13 UNL     1       8.337  -3.257  -1.664  1.00  0.00           O  
HETATM   44  O14 UNL     1       9.771  -2.688   0.016  1.00  0.00           O  
HETATM   45  C31 UNL     1       5.338   0.235  -1.171  1.00  0.00           C  
HETATM   46  O15 UNL     1       6.281   0.668  -2.137  1.00  0.00           O  
HETATM   47  C32 UNL     1       1.366  -0.256  -0.164  1.00  0.00           C  
HETATM   48  C33 UNL     1       1.627  -0.172   1.359  1.00  0.00           C  
HETATM   49  C34 UNL     1       2.221  -1.415  -0.611  1.00  0.00           C  
HETATM   50  O16 UNL     1       1.713  -2.605  -0.091  1.00  0.00           O  
HETATM   51  C35 UNL     1      -0.072  -0.383  -0.496  1.00  0.00           C  
HETATM   52  C36 UNL     1      -0.534  -1.472  -1.379  1.00  0.00           C  
HETATM   53  C37 UNL     1      -1.960  -1.828  -0.872  1.00  0.00           C  
HETATM   54  C38 UNL     1      -2.850  -0.618  -1.059  1.00  0.00           C  
HETATM   55  C39 UNL     1      -3.184  -0.648  -2.563  1.00  0.00           C  
HETATM   56  C40 UNL     1      -5.890   0.475   1.146  1.00  0.00           C  
HETATM   57  C41 UNL     1      -7.051   1.331   0.814  1.00  0.00           C  
HETATM   58  H1  UNL     1      -7.154   1.407  -1.705  1.00  0.00           H  
HETATM   59  H2  UNL     1      -8.523   0.255  -2.012  1.00  0.00           H  
HETATM   60  H3  UNL     1      -8.814   1.984  -1.572  1.00  0.00           H  
HETATM   61  H4  UNL     1      -9.479   1.487   1.682  1.00  0.00           H  
HETATM   62  H5  UNL     1     -10.360   0.613   0.336  1.00  0.00           H  
HETATM   63  H6  UNL     1      -9.741   2.261   0.099  1.00  0.00           H  
HETATM   64  H7  UNL     1      -8.004  -1.256  -0.818  1.00  0.00           H  
HETATM   65  H8  UNL     1      -9.408  -1.011   0.238  1.00  0.00           H  
HETATM   66  H9  UNL     1      -7.664  -2.443   1.228  1.00  0.00           H  
HETATM   67  H10 UNL     1      -8.393  -1.188   2.215  1.00  0.00           H  
HETATM   68  H11 UNL     1      -7.549  -2.193   3.828  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.876  -2.892   1.101  1.00  0.00           H  
HETATM   70  H13 UNL     1      -5.037  -2.365   2.532  1.00  0.00           H  
HETATM   71  H14 UNL     1      -3.333  -1.293   1.538  1.00  0.00           H  
HETATM   72  H15 UNL     1      -3.724  -2.682   0.364  1.00  0.00           H  
HETATM   73  H16 UNL     1      -4.713  -2.071  -2.053  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.876  -0.654  -1.720  1.00  0.00           H  
HETATM   75  H18 UNL     1      -5.844  -2.131  -0.732  1.00  0.00           H  
HETATM   76  H19 UNL     1      -4.729   2.566   0.101  1.00  0.00           H  
HETATM   77  H20 UNL     1      -2.646   2.752  -1.121  1.00  0.00           H  
HETATM   78  H21 UNL     1      -3.523   1.555  -2.202  1.00  0.00           H  
HETATM   79  H22 UNL     1      -2.318   0.730   0.470  1.00  0.00           H  
HETATM   80  H23 UNL     1      -0.219   0.693  -3.070  1.00  0.00           H  
HETATM   81  H24 UNL     1      -1.454   1.976  -2.593  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.228   2.239  -2.356  1.00  0.00           H  
HETATM   83  H26 UNL     1      -0.761   2.941  -0.349  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.528   1.822   1.037  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.419   3.103  -0.898  1.00  0.00           H  
HETATM   86  H29 UNL     1       1.641   2.509   0.759  1.00  0.00           H  
HETATM   87  H30 UNL     1       2.066   0.928  -1.790  1.00  0.00           H  
HETATM   88  H31 UNL     1       3.683   1.094  -2.199  1.00  0.00           H  
HETATM   89  H32 UNL     1       4.721   2.928   0.727  1.00  0.00           H  
HETATM   90  H33 UNL     1       6.855   4.958  -1.998  1.00  0.00           H  
HETATM   91  H34 UNL     1       7.478   1.988  -0.237  1.00  0.00           H  
HETATM   92  H35 UNL     1       5.946   1.985   2.181  1.00  0.00           H  
HETATM   93  H36 UNL     1       5.457   0.098   1.029  1.00  0.00           H  
HETATM   94  H37 UNL     1       6.588  -1.312   1.814  1.00  0.00           H  
HETATM   95  H38 UNL     1       8.180  -0.085   3.239  1.00  0.00           H  
HETATM   96  H39 UNL     1       8.301  -1.923   3.476  1.00  0.00           H  
HETATM   97  H40 UNL     1      11.486  -1.664   1.903  1.00  0.00           H  
HETATM   98  H41 UNL     1       7.492  -3.456   1.288  1.00  0.00           H  
HETATM   99  H42 UNL     1       6.283  -3.036  -1.180  1.00  0.00           H  
HETATM  100  H43 UNL     1      10.499  -2.211  -0.458  1.00  0.00           H  
HETATM  101  H44 UNL     1       5.089  -0.808  -1.441  1.00  0.00           H  
HETATM  102  H45 UNL     1       6.241   1.648  -2.256  1.00  0.00           H  
HETATM  103  H46 UNL     1       1.963  -1.178   1.701  1.00  0.00           H  
HETATM  104  H47 UNL     1       2.318   0.627   1.622  1.00  0.00           H  
HETATM  105  H48 UNL     1       0.653  -0.015   1.865  1.00  0.00           H  
HETATM  106  H49 UNL     1       2.355  -1.458  -1.710  1.00  0.00           H  
HETATM  107  H50 UNL     1       3.206  -1.284  -0.068  1.00  0.00           H  
HETATM  108  H51 UNL     1       2.245  -3.014   0.609  1.00  0.00           H  
HETATM  109  H52 UNL     1      -0.555  -0.579   0.525  1.00  0.00           H  
HETATM  110  H53 UNL     1      -0.592  -1.205  -2.456  1.00  0.00           H  
HETATM  111  H54 UNL     1      -0.010  -2.427  -1.340  1.00  0.00           H  
HETATM  112  H55 UNL     1      -1.793  -2.128   0.157  1.00  0.00           H  
HETATM  113  H56 UNL     1      -2.302  -2.662  -1.489  1.00  0.00           H  
HETATM  114  H57 UNL     1      -3.005  -1.678  -2.994  1.00  0.00           H  
HETATM  115  H58 UNL     1      -4.190  -0.265  -2.778  1.00  0.00           H  
HETATM  116  H59 UNL     1      -2.491  -0.022  -3.158  1.00  0.00           H  
HETATM  117  H60 UNL     1      -5.395   1.038   2.040  1.00  0.00           H  
HETATM  118  H61 UNL     1      -7.486   1.691   1.803  1.00  0.00           H  
HETATM  119  H62 UNL     1      -6.721   2.308   0.355  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   57
CONECT    3   61   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7   10   56
CONECT    7    8    8    9
CONECT    9   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   14   54
CONECT   13   73   74   75
CONECT   14   15   15   56
CONECT   15   16   76
CONECT   16   17   77   78
CONECT   17   18   54   79
CONECT   18   19   20   51
CONECT   19   80   81   82
CONECT   20   21   83   84
CONECT   21   22   85   86
CONECT   22   23   47   87
CONECT   23   24
CONECT   24   25   45   88
CONECT   25   26
CONECT   26   27   30   89
CONECT   27   28   28   29
CONECT   29   90
CONECT   30   31   32   91
CONECT   31   92
CONECT   32   33   45   93
CONECT   33   34
CONECT   34   35   40   94
CONECT   35   36
CONECT   36   37   95   96
CONECT   37   38   38   39
CONECT   39   97
CONECT   40   41   42   98
CONECT   41   99
CONECT   42   43   43   44
CONECT   44  100
CONECT   45   46  101
CONECT   46  102
CONECT   47   48   49   51
CONECT   48  103  104  105
CONECT   49   50  106  107
CONECT   50  108
CONECT   51   52  109
CONECT   52   53  110  111
CONECT   53   54  112  113
CONECT   54   55
CONECT   55  114  115  116
CONECT   56   57  117
CONECT   57  118  119
END

HMDB0033427
     RDKit          3D
Betavulgaroside VII
119124  0  0  0  0  0  0  0  0999 V2000
   -8.1773    1.0987   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1916    0.7198    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    1.2927    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2868   -0.7589    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -1.3134    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739   -0.8290    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3796   -0.6029    3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    0.5273    3.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982   -1.6741    4.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -1.9752    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -1.6985    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -0.7545   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -1.4172   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.4884    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    1.6732   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.7602   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.6583   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    0.8808   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.3837   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    1.9782   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.2303   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.0092   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    1.1293   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    1.1939   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.4763   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    2.7969   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992    4.1209   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    4.6835    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743    4.8108   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    1.8088    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    2.0081    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.3618    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.4211    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   -1.3240    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -1.1649    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053   -1.0231    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1290   -0.8666    3.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4249   -0.7174    4.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1657   -0.8772    2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555   -2.7312    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -2.9923   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009   -2.9127   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370   -3.2567   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709   -2.6884    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    0.2345   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    0.6681   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.2556   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -0.1723    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -1.4147   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -2.6045   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -0.3828   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.4721   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -1.8276   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -0.6177   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -0.6476   -2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    0.4747    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512    1.3314    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540    1.4071   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    0.2547   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8139    1.9836   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786    1.4871    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3601    0.6128    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7406    2.2608    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0035   -1.2562   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4077   -1.0105    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6636   -2.4425    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3933   -1.1881    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486   -2.1933    3.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -2.8917    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366   -2.3648    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -1.2931    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -2.6824    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -2.0711   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -0.6536   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -2.1306   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.5656    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    2.7525   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    1.5547   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.7296    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.6929   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    1.9760   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    2.2391   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    2.9412   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    1.8220    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    3.1035   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    2.5094    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.9283   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.0937   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    2.9280    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    4.9575   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    1.9880   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.9854    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    0.0976    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882   -1.3119    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.0853    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.9227    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -1.6645    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921   -3.4562    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827   -3.0362   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994   -2.2113   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -0.8084   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    1.6481   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -1.1783    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.6268    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.0154    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.4582   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.2839   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -3.0138    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.5789    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.2048   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.4272   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.1282    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -2.6620   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -1.6779   -2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.2651   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.0217   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948    1.0385    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4856    1.6913    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7206    2.3081    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₁H₆₂O₁₆

Average Molecular Weight

810.9214

Monoisotopic Molecular Weight

810.403785936

IUPAC Name

6-{[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

178535-51-8

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C41H62O16/c1-36(2)13-15-41(35(52)53)16-14-39(5)20(21(41)17-36)7-8-23-37(3)11-10-24(38(4,19-42)22(37)9-12-40(23,39)6)55-34-27(46)29(26(45)30(57-34)32(50)51)56-33(28(47)31(48)49)54-18-25(43)44/h7,21-24,26-30,33-34,42,45-47H,8-19H2,1-6H3,(H,43,44)(H,48,49)(H,50,51)(H,52,53)

InChI Key

CGACRJSIKAAWCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Alpha-hydroxy acid
Hydroxy acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Primary alcohol
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033427)
Cell membrane (HMDB: HMDB0033427)

Cellular substructure

Extracellular (HMDB: HMDB0033427)
Membrane (HMDB: HMDB0033427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033427)

Source

Endogenous

Endogenous (HMDB: HMDB0033427)

Plant

Plant (HMDB: HMDB0033427)

Animal

Animal (HMDB: HMDB0033427)

Exogenous

Food

Food (HMDB: HMDB0033427)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033427)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033427)

Cellular process

Cell signaling (HMDB: HMDB0033427)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033427)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033427)

Nutrient

Nutrient (HMDB: HMDB0033427)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033427)

Emulsifier (HMDB: HMDB0033427)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.064 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	2.92	ALOGPS
logP	3.26	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	196.42 m³·mol⁻¹	ChemAxon
Polarizability	85.12 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	309.162	30932474
DeepCCS	[M+Na]+	283.061	30932474
AllCCS	[M+H]+	270.1	32859911
AllCCS	[M+H-H2O]+	270.0	32859911
AllCCS	[M+NH4]+	270.1	32859911
AllCCS	[M+Na]+	270.1	32859911
AllCCS	[M-H]-	246.5	32859911
AllCCS	[M+Na-2H]-	251.9	32859911
AllCCS	[M+HCOO]-	257.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betavulgaroside VII	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	4360.4	Standard polar	33892256
Betavulgaroside VII	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	5159.5	Standard non polar	33892256
Betavulgaroside VII	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	6062.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside VII GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside VII GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside VII GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside VII GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside VII GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside VII GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside VII GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside VII GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 10V, Positive-QTOF	splash10-05c7-0000906710-eecce8961d56afd246ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 20V, Positive-QTOF	splash10-0ac0-0000903100-ad985887e353fd7d79a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 40V, Positive-QTOF	splash10-05i0-1100902000-e28f83de10d1ae893fc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 10V, Negative-QTOF	splash10-0l02-1010302920-f90195138d12914b399b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 20V, Negative-QTOF	splash10-00fs-0200905400-a83762521ec447b73178	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 40V, Negative-QTOF	splash10-00fr-2300902000-d24b26ae3986aa330337	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 10V, Positive-QTOF	splash10-03dl-0001403790-86f66c036bbbed55cef3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 20V, Positive-QTOF	splash10-0bti-0365564960-26aa620050d93a75ebd3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 40V, Positive-QTOF	splash10-004i-2311029110-0576a3cba2a2f0901c23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 10V, Negative-QTOF	splash10-0a6r-6100000690-f64dbd30720442c7b8ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 20V, Negative-QTOF	splash10-000i-9300035200-28379df083cbac0a7df0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside VII 40V, Negative-QTOF	splash10-05i0-9200011000-849ac2edc4bb68146035	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB011465

KNApSAcK ID

C00055132

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

85212072

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1835541

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 VII (HMDB0033427)

MOL for HMDB0033427 (Betavulgaroside VII)

3D MOL for HMDB0033427 (Betavulgaroside VII)

3D SDF for HMDB0033427 (Betavulgaroside VII)

3D-SDF for HMDB0033427 (Betavulgaroside VII)

PDB for HMDB0033427 (Betavulgaroside VII)

3D PDB for HMDB0033427 (Betavulgaroside VII)

SMILES for HMDB0033427 (Betavulgaroside VII)

INCHI for HMDB0033427 (Betavulgaroside VII)

Structure for HMDB0033427 (Betavulgaroside VII)

3D Structure for HMDB0033427 (Betavulgaroside VII)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra