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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:33:43 UTC

Update Date

2022-03-07 02:56:48 UTC

HMDB ID

HMDB0040946

Secondary Accession Numbers

HMDB40946

Metabolite Identification

Common Name

Jujubasaponin VI

Description

Jujubasaponin VI belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Jujubasaponin VI is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061312162D          

 56 64  0  0  0  0            999 V2000
    0.5134   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3419    7.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956    6.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    3.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321    4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2881    5.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2925    2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8118    5.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    4.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0769    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    2.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302   -0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -2.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    1.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8581    6.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    5.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839    3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    2.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 19  1  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 20  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 22  1  0  0  0  0
 36 24  1  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38  6  1  0  0  0  0
 38 13  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39  7  1  0  0  0  0
 39 14  1  0  0  0  0
 39 23  1  0  0  0  0
 40  8  1  0  0  0  0
 40 26  1  0  0  0  0
 40 33  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 20  1  0  0  0  0
 41 39  1  0  0  0  0
 42 17  1  0  0  0  0
 42 33  1  0  0  0  0
 43 16  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 37  1  0  0  0  0
 50 19  1  0  0  0  0
 50 34  1  0  0  0  0
 51 21  1  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 35  1  0  0  0  0
 53 32  1  0  0  0  0
 53 34  1  0  0  0  0
 54 25  1  0  0  0  0
 54 40  1  0  0  0  0
 55 26  1  0  0  0  0
 55 42  1  0  0  0  0
 42 56  1  0  0  0  0
 18 56  1  0  0  0  0
M  END

HMDB0040946
     RDKit          3D
Jujubasaponin VI
124132  0  0  0  0  0  0  0  0999 V2000
    7.9488   -1.2761   -3.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.2810   -2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.0036   -2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.1737   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.3543   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    1.5939   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.2533    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.0127    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.7048    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.6803    3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    0.5889    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.6867    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.7160    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.7257    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    2.6148   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.9203   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.4890    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    2.8505    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    0.7772    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.6581    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -0.6359    2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.3281    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.1016    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.8826   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949    1.9144    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.9132    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    0.6500   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.3647   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121    1.0860   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6945   -0.1864   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9730   -0.7479   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243   -1.8920   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7120   -3.2087   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288   -4.2957   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5763   -3.7047   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5617   -3.0621   -3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -1.9079   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410   -1.1161    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -1.8457    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    2.5800    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    3.3027    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    3.6865    2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    0.1499    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    0.6195    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003   -0.5726    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -1.4916    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    1.2326    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    0.2319    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    2.2465    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    2.5342   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -1.0453   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.6436   -0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -2.0140   -2.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -1.6894   -3.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939   -2.2323   -3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -3.5583   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -1.8877   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111   -0.2602   -3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -1.7668   -4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -1.5781   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.0668   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    2.2084   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0558    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    2.3583    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    0.9358    4.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -0.3455    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.2484    3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.4495    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.8606   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6996    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.5094    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    1.1685   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    3.6239    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.8503   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.1186   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    2.6805   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    3.5790    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    3.2256    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    2.6936    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.2321    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -1.3120    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -1.1049    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.6481    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    0.0801    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -1.2362    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225    0.3746    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    2.1377    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    2.7563   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    1.5529   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.2143   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5728   -0.0873    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0439   -1.0358   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8280    0.0150   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939   -1.7002   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -4.3697   -3.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -4.1259   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -5.3155   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354   -4.3382   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3151   -4.4184   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1933   -2.9110   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6041   -3.9109   -3.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891   -1.4661    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748   -1.6280    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0483   -2.9301    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    2.6336   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    4.2279    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    3.6421    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312162D          

 56 64  0  0  0  0            999 V2000
    0.5134   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3419    7.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956    6.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    3.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321    4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2881    5.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5198    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9047   -1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -2.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0893    2.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 19  1  1  0  0  0  0
 20  9  1  0  0  0  0
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 33 20  1  0  0  0  0
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 36  3  1  0  0  0  0
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 36 24  1  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
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 38  6  1  0  0  0  0
 38 13  1  0  0  0  0
 38 22  1  0  0  0  0
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 39  7  1  0  0  0  0
 39 14  1  0  0  0  0
 39 23  1  0  0  0  0
 40  8  1  0  0  0  0
 40 26  1  0  0  0  0
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 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 20  1  0  0  0  0
 41 39  1  0  0  0  0
 42 17  1  0  0  0  0
 42 33  1  0  0  0  0
 43 16  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
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 49 37  1  0  0  0  0
 50 19  1  0  0  0  0
 50 34  1  0  0  0  0
 51 21  1  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 35  1  0  0  0  0
 53 32  1  0  0  0  0
 53 34  1  0  0  0  0
 54 25  1  0  0  0  0
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 55 26  1  0  0  0  0
 55 42  1  0  0  0  0
 42 56  1  0  0  0  0
 18 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040946

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3

> <INCHI_KEY>
UVECFACYEYHBAX-UHFFFAOYSA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.9809

> <EXACT_MASS>
796.460906884

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
86.72400616702924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.6037687973333319

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.711991264344295

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.097656809671786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108376939566

> <JCHEM_POLAR_SURFACE_AREA>
206.21999999999994

> <JCHEM_REFRACTIVITY>
196.7778

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040946
     RDKit          3D
Jujubasaponin VI
124132  0  0  0  0  0  0  0  0999 V2000
    7.9488   -1.2761   -3.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.2810   -2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.0036   -2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.1737   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.3543   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    1.5939   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.2533    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.0127    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.7048    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.6803    3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    0.5889    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.6867    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.7160    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.7257    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    2.6148   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.9203   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.4890    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    2.8505    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    0.7772    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.6581    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -0.6359    2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.3281    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.1016    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.8826   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949    1.9144    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.9132    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    0.6500   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.3647   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121    1.0860   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6945   -0.1864   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9730   -0.7479   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243   -1.8920   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7120   -3.2087   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288   -4.2957   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5763   -3.7047   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5617   -3.0621   -3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -1.9079   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410   -1.1161    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -1.8457    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    2.5800    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    3.3027    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    3.6865    2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0354   -4.3382   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1933   -2.9110   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6041   -3.9109   -3.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2084    3.6421    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8075   -3.6094   -2.5852 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       0.958  -3.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.014   1.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.034   1.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.305  13.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.352  12.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.422   6.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.102   6.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.367   9.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.109   7.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.766   6.966   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.706   2.346   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.735   4.708   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.079   5.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.050   3.099   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.204   9.362   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.980  -2.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.872   4.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.434   4.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.978  -2.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.433   6.932   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.656  -1.452   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.383   3.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.746   5.426   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.715   3.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.315  10.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.283   8.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.345  -1.349   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.312  -2.204   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.326   0.191   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.989  -1.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.018   0.944   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.009   0.122   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.904   7.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.342   0.157   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.352   0.875   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.039   2.381   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.810  12.078   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.403   4.674   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.070   4.639   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.825   8.623   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.413   5.392   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.793   6.131   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.323  -1.486   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.689  -2.101   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.293  -3.744   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.649   0.979   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.645  -2.170   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.038   2.484   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.268  11.583   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.322  -1.383   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.676   0.088   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.372   2.415   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.685   0.910   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.845  10.163   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.263   6.588   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.967   4.709   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   36                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   10   20                                                       
CONECT   10    9   23                                                       
CONECT   11   14   22                                                       
CONECT   12   13   24                                                       
CONECT   13   12   38                                                       
CONECT   14   11   39                                                       
CONECT   15   25   26                                                       
CONECT   16   21   43                                                       
CONECT   17   41   42                                                       
CONECT   18   41   56                                                       
CONECT   19    1   27   50                                                  
CONECT   20    9   33   41                                                  
CONECT   21   16   28   51                                                  
CONECT   22   11   36   38                                                  
CONECT   23   10   38   39                                                  
CONECT   24   12   36   52                                                  
CONECT   25   15   37   54                                                  
CONECT   26   15   40   55                                                  
CONECT   27   19   29   44                                                  
CONECT   28   21   30   45                                                  
CONECT   29   27   31   46                                                  
CONECT   30   28   32   47                                                  
CONECT   31   29   34   48                                                  
CONECT   32   30   35   53                                                  
CONECT   33   20   40   42                                                  
CONECT   34   31   50   53                                                  
CONECT   35   32   51   52                                                  
CONECT   36    2    3   22   24                                             
CONECT   37    4    5   25   49                                             
CONECT   38    6   13   22   23                                             
CONECT   39    7   14   23   41                                             
CONECT   40    8   26   33   54                                             
CONECT   41   17   18   20   39                                             
CONECT   42   17   33   55   56                                             
CONECT   43   16                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   37                                                            
CONECT   50   19   34                                                       
CONECT   51   21   35                                                       
CONECT   52   24   35                                                       
CONECT   53   32   34                                                       
CONECT   54   25   40                                                       
CONECT   55   26   42                                                       
CONECT   56   42   18                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  128    0
END

COMPND    HMDB0040946
HETATM    1  C1  UNL     1       7.949  -1.276  -3.428  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.622  -1.281  -2.723  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.073  -0.004  -2.823  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.029   0.174  -1.916  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.595   0.354  -0.674  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.290   1.594  -0.087  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.645   1.253   1.231  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.299   1.013   1.198  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.519   1.705   2.088  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.885   0.680   3.001  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.415   0.589   2.947  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.185   0.687   1.538  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.106  -0.716   0.946  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.478   1.726   0.729  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.383   2.615  -0.101  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.637   1.920  -0.499  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.460   1.489   0.714  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.849   2.850   1.341  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.662   0.777   1.726  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.168  -0.658   1.977  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.669  -0.636   2.194  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.261  -0.328   0.843  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.711  -0.102   0.849  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.819   0.883  -0.347  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.895   1.914   0.224  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.704   0.913   0.215  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.784   0.650  -1.292  1.00  0.00           C  
HETATM   28  O4  UNL     1      -5.164   0.365  -1.433  1.00  0.00           O  
HETATM   29  O5  UNL     1      -7.112   1.086  -0.393  1.00  0.00           O  
HETATM   30  C25 UNL     1      -7.695  -0.186  -0.309  1.00  0.00           C  
HETATM   31  C26 UNL     1      -7.973  -0.748  -1.659  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.024  -1.892  -1.764  1.00  0.00           C  
HETATM   33  C28 UNL     1      -7.712  -3.209  -2.057  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.729  -4.296  -2.399  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.576  -3.705  -0.926  1.00  0.00           C  
HETATM   36  O6  UNL     1      -8.562  -3.062  -3.178  1.00  0.00           O  
HETATM   37  O7  UNL     1      -6.178  -1.908  -0.695  1.00  0.00           O  
HETATM   38  C31 UNL     1      -6.641  -1.116   0.318  1.00  0.00           C  
HETATM   39  C32 UNL     1      -7.290  -1.846   1.443  1.00  0.00           C  
HETATM   40  C33 UNL     1       1.514   2.580   1.414  1.00  0.00           C  
HETATM   41  C34 UNL     1       2.239   3.303   0.254  1.00  0.00           C  
HETATM   42  C35 UNL     1       0.993   3.687   2.265  1.00  0.00           C  
HETATM   43  O8  UNL     1       5.372   0.150   1.720  1.00  0.00           O  
HETATM   44  C36 UNL     1       6.619   0.619   2.136  1.00  0.00           C  
HETATM   45  C37 UNL     1       7.400  -0.573   2.676  1.00  0.00           C  
HETATM   46  O9  UNL     1       7.521  -1.492   1.635  1.00  0.00           O  
HETATM   47  C38 UNL     1       7.421   1.233   1.029  1.00  0.00           C  
HETATM   48  O10 UNL     1       7.813   0.232   0.155  1.00  0.00           O  
HETATM   49  C39 UNL     1       6.620   2.246   0.232  1.00  0.00           C  
HETATM   50  O11 UNL     1       7.359   2.534  -0.914  1.00  0.00           O  
HETATM   51  C40 UNL     1       4.141  -1.045  -1.839  1.00  0.00           C  
HETATM   52  O12 UNL     1       4.287  -1.644  -0.582  1.00  0.00           O  
HETATM   53  C41 UNL     1       4.303  -2.014  -2.954  1.00  0.00           C  
HETATM   54  O13 UNL     1       3.416  -1.689  -3.980  1.00  0.00           O  
HETATM   55  C42 UNL     1       5.694  -2.232  -3.442  1.00  0.00           C  
HETATM   56  O14 UNL     1       6.114  -3.558  -3.301  1.00  0.00           O  
HETATM   57  H1  UNL     1       8.672  -1.888  -2.817  1.00  0.00           H  
HETATM   58  H2  UNL     1       8.411  -0.260  -3.489  1.00  0.00           H  
HETATM   59  H3  UNL     1       7.921  -1.767  -4.427  1.00  0.00           H  
HETATM   60  H4  UNL     1       6.780  -1.578  -1.665  1.00  0.00           H  
HETATM   61  H5  UNL     1       4.444   1.067  -2.212  1.00  0.00           H  
HETATM   62  H6  UNL     1       4.661   2.208  -0.757  1.00  0.00           H  
HETATM   63  H7  UNL     1       4.852   2.056   1.963  1.00  0.00           H  
HETATM   64  H8  UNL     1       3.229   2.358   2.684  1.00  0.00           H  
HETATM   65  H9  UNL     1       2.172   0.936   4.043  1.00  0.00           H  
HETATM   66  H10 UNL     1       2.332  -0.346   2.847  1.00  0.00           H  
HETATM   67  H11 UNL     1      -0.152   1.248   3.637  1.00  0.00           H  
HETATM   68  H12 UNL     1       0.143  -0.449   3.312  1.00  0.00           H  
HETATM   69  H13 UNL     1      -0.371  -0.861  -0.020  1.00  0.00           H  
HETATM   70  H14 UNL     1       1.208  -0.700   0.737  1.00  0.00           H  
HETATM   71  H15 UNL     1      -0.038  -1.509   1.679  1.00  0.00           H  
HETATM   72  H16 UNL     1       1.114   1.169  -0.043  1.00  0.00           H  
HETATM   73  H17 UNL     1      -0.552   3.624   0.333  1.00  0.00           H  
HETATM   74  H18 UNL     1       0.131   2.850  -1.088  1.00  0.00           H  
HETATM   75  H19 UNL     1      -1.434   1.119  -1.199  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.279   2.681  -1.044  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.170   3.579   0.605  1.00  0.00           H  
HETATM   78  H22 UNL     1      -1.902   3.226   1.784  1.00  0.00           H  
HETATM   79  H23 UNL     1      -3.525   2.694   2.207  1.00  0.00           H  
HETATM   80  H24 UNL     1      -1.830   1.232   2.751  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.984  -1.312   1.121  1.00  0.00           H  
HETATM   82  H26 UNL     1      -1.721  -1.105   2.872  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.977  -1.648   2.495  1.00  0.00           H  
HETATM   84  H28 UNL     1      -3.974   0.080   2.972  1.00  0.00           H  
HETATM   85  H29 UNL     1      -4.055  -1.236   0.202  1.00  0.00           H  
HETATM   86  H30 UNL     1      -6.122   0.375   1.754  1.00  0.00           H  
HETATM   87  H31 UNL     1      -5.224   2.138   1.242  1.00  0.00           H  
HETATM   88  H32 UNL     1      -4.698   2.756  -0.434  1.00  0.00           H  
HETATM   89  H33 UNL     1      -3.637   1.553  -1.901  1.00  0.00           H  
HETATM   90  H34 UNL     1      -3.170  -0.214  -1.599  1.00  0.00           H  
HETATM   91  H35 UNL     1      -8.573  -0.087   0.346  1.00  0.00           H  
HETATM   92  H36 UNL     1      -9.044  -1.036  -1.708  1.00  0.00           H  
HETATM   93  H37 UNL     1      -7.828   0.015  -2.480  1.00  0.00           H  
HETATM   94  H38 UNL     1      -6.394  -1.700  -2.688  1.00  0.00           H  
HETATM   95  H39 UNL     1      -6.557  -4.370  -3.505  1.00  0.00           H  
HETATM   96  H40 UNL     1      -5.730  -4.126  -1.943  1.00  0.00           H  
HETATM   97  H41 UNL     1      -7.123  -5.315  -2.109  1.00  0.00           H  
HETATM   98  H42 UNL     1      -8.035  -4.338  -0.193  1.00  0.00           H  
HETATM   99  H43 UNL     1      -9.315  -4.418  -1.403  1.00  0.00           H  
HETATM  100  H44 UNL     1      -9.193  -2.911  -0.473  1.00  0.00           H  
HETATM  101  H45 UNL     1      -8.604  -3.911  -3.647  1.00  0.00           H  
HETATM  102  H46 UNL     1      -6.889  -1.466   2.430  1.00  0.00           H  
HETATM  103  H47 UNL     1      -8.375  -1.628   1.499  1.00  0.00           H  
HETATM  104  H48 UNL     1      -7.048  -2.930   1.465  1.00  0.00           H  
HETATM  105  H49 UNL     1       2.321   2.634  -0.620  1.00  0.00           H  
HETATM  106  H50 UNL     1       1.667   4.228   0.024  1.00  0.00           H  
HETATM  107  H51 UNL     1       3.208   3.642   0.672  1.00  0.00           H  
HETATM  108  H52 UNL     1       0.163   3.467   2.923  1.00  0.00           H  
HETATM  109  H53 UNL     1       0.673   4.580   1.646  1.00  0.00           H  
HETATM  110  H54 UNL     1       1.894   4.089   2.824  1.00  0.00           H  
HETATM  111  H55 UNL     1       6.410   1.356   2.957  1.00  0.00           H  
HETATM  112  H56 UNL     1       8.441  -0.250   2.923  1.00  0.00           H  
HETATM  113  H57 UNL     1       6.892  -1.080   3.511  1.00  0.00           H  
HETATM  114  H58 UNL     1       8.269  -2.113   1.903  1.00  0.00           H  
HETATM  115  H59 UNL     1       8.316   1.704   1.491  1.00  0.00           H  
HETATM  116  H60 UNL     1       8.765  -0.009   0.212  1.00  0.00           H  
HETATM  117  H61 UNL     1       6.502   3.129   0.905  1.00  0.00           H  
HETATM  118  H62 UNL     1       8.104   1.891  -1.067  1.00  0.00           H  
HETATM  119  H63 UNL     1       3.068  -0.691  -1.862  1.00  0.00           H  
HETATM  120  H64 UNL     1       3.903  -2.531  -0.523  1.00  0.00           H  
HETATM  121  H65 UNL     1       3.940  -3.011  -2.559  1.00  0.00           H  
HETATM  122  H66 UNL     1       2.509  -1.945  -3.675  1.00  0.00           H  
HETATM  123  H67 UNL     1       5.714  -1.939  -4.531  1.00  0.00           H  
HETATM  124  H68 UNL     1       6.808  -3.609  -2.585  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   55   60
CONECT    3    4
CONECT    4    5   51   61
CONECT    5    6
CONECT    6    7   49   62
CONECT    7    8   43   63
CONECT    8    9
CONECT    9   10   40   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   14   19
CONECT   13   69   70   71
CONECT   14   15   40   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   19   26
CONECT   18   77   78   79
CONECT   19   20   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   26   85
CONECT   23   24   38   86
CONECT   24   25   28   29
CONECT   25   26   87   88
CONECT   26   27
CONECT   27   28   89   90
CONECT   29   30
CONECT   30   31   38   91
CONECT   31   32   92   93
CONECT   32   33   37   94
CONECT   33   34   35   36
CONECT   34   95   96   97
CONECT   35   98   99  100
CONECT   36  101
CONECT   37   38
CONECT   38   39
CONECT   39  102  103  104
CONECT   40   41   42
CONECT   41  105  106  107
CONECT   42  108  109  110
CONECT   43   44
CONECT   44   45   47  111
CONECT   45   46  112  113
CONECT   46  114
CONECT   47   48   49  115
CONECT   48  116
CONECT   49   50  117
CONECT   50  118
CONECT   51   52   53  119
CONECT   52  120
CONECT   53   54   55  121
CONECT   54  122
CONECT   55   56  123
CONECT   56  124
END

HMDB0040946
     RDKit          3D
Jujubasaponin VI
124132  0  0  0  0  0  0  0  0999 V2000
    7.9488   -1.2761   -3.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.2810   -2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.0036   -2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.1737   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.3543   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    1.5939   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.2533    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.0127    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.7048    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.6803    3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    0.5889    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.6867    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.7160    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.7257    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    2.6148   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.9203   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.4890    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    2.8505    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    0.7772    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.6581    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -0.6359    2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.3281    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.1016    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.8826   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949    1.9144    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.9132    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    0.6500   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.3647   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121    1.0860   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6945   -0.1864   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9730   -0.7479   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243   -1.8920   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7120   -3.2087   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288   -4.2957   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5763   -3.7047   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5617   -3.0621   -3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -1.9079   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410   -1.1161    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -1.8457    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    2.5800    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    3.3027    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    3.6865    2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    0.1499    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    0.6195    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003   -0.5726    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -1.4916    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    1.2326    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    0.2319    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    2.2465    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    2.5342   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -1.0453   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.6436   -0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -2.0140   -2.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -1.6894   -3.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939   -2.2323   -3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -3.5583   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -1.8877   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111   -0.2602   -3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -1.7668   -4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -1.5781   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.0668   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    2.2084   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0558    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    2.3583    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    0.9358    4.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -0.3455    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.2484    3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1629    3.4671    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    4.5800    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    4.0893    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    1.3559    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412   -0.2499    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -1.0798    3.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -2.1125    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3161    1.7036    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649   -0.0089    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    3.1290    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1045    1.8912   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -0.6910   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -2.5311   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401   -3.0114   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -1.9454   -3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -1.9385   -4.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -3.6094   -2.5852 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

Not Available

Chemical Formula

C₄₂H₆₈O₁₄

Average Molecular Weight

796.9809

Monoisotopic Molecular Weight

796.460906884

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

146445-94-5

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3

InChI Key

UVECFACYEYHBAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
17-oxasteroid
Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Furopyran
Furofuran
Ketal
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Furan
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040946)

Cellular substructure

Extracellular (HMDB: HMDB0040946)
Cytoplasm (HMDB: HMDB0040946)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040946)

Source

Endogenous

Endogenous (HMDB: HMDB0040946)

Plant

Plant (HMDB: HMDB0040946)

Animal

Animal (HMDB: HMDB0040946)

Exogenous

Food

Food (HMDB: HMDB0040946)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040946)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040946)

Cellular process

Cell signaling (HMDB: HMDB0040946)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040946)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040946)

Nutrient

Nutrient (HMDB: HMDB0040946)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040946)

Emulsifier (HMDB: HMDB0040946)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.083 g/L	ALOGPS
logP	2.36	ALOGPS
logP	1.6	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	206.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	196.78 m³·mol⁻¹	ChemAxon
Polarizability	86.72 Å³	ChemAxon
Number of Rings	9	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]-	305.98	30932474
DeepCCS	[M+Na]+	280.676	30932474
AllCCS	[M+H]+	270.2	32859911
AllCCS	[M+H-H2O]+	270.1	32859911
AllCCS	[M+NH4]+	270.2	32859911
AllCCS	[M+Na]+	270.2	32859911
AllCCS	[M-H]-	240.3	32859911
AllCCS	[M+Na-2H]-	246.0	32859911
AllCCS	[M+HCOO]-	252.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jujubasaponin VI	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O	3948.0	Standard polar	33892256
Jujubasaponin VI	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O	4675.3	Standard non polar	33892256
Jujubasaponin VI	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O	5816.1	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 - Jujubasaponin VI GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jujubasaponin VI GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jujubasaponin VI GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jujubasaponin VI GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jujubasaponin VI GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jujubasaponin VI GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jujubasaponin VI GC-MS (TMS_1_7) - 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 - Jujubasaponin VI 10V, Positive-QTOF	splash10-0fnj-0100906400-a1614a54c21530db7042	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 20V, Positive-QTOF	splash10-0080-0202903000-a466f798e58a9569761a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 40V, Positive-QTOF	splash10-0079-0200901000-80c386a9d62821b38174	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 10V, Negative-QTOF	splash10-0002-3500717900-8f1fdb83fe3cf6df547a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 20V, Negative-QTOF	splash10-029j-2800914100-048c5f5e7832eaff71dd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 40V, Negative-QTOF	splash10-01p9-7701900000-81683ef0ac1ae137a968	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 10V, Positive-QTOF	splash10-002b-0000300900-fa912a342e6ee7192d93	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 20V, Positive-QTOF	splash10-0fk9-0505906400-0053410c00d506b8181e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 40V, Positive-QTOF	splash10-05fv-9403100000-a35c86ca6cd2f6679a18	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 10V, Negative-QTOF	splash10-0002-0000001900-233b107d0ff8de7288cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 20V, Negative-QTOF	splash10-0005-6200005900-ba8cca2531a2f802f0ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jujubasaponin VI 40V, Negative-QTOF	splash10-052f-9000013000-a779c0383efb4b16473d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020790

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73981640

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Jujubasaponin VI (HMDB0040946)

MOL for HMDB0040946 (Jujubasaponin VI)

3D MOL for HMDB0040946 (Jujubasaponin VI)

3D SDF for HMDB0040946 (Jujubasaponin VI)

3D-SDF for HMDB0040946 (Jujubasaponin VI)

PDB for HMDB0040946 (Jujubasaponin VI)

3D PDB for HMDB0040946 (Jujubasaponin VI)

SMILES for HMDB0040946 (Jujubasaponin VI)

INCHI for HMDB0040946 (Jujubasaponin VI)

Structure for HMDB0040946 (Jujubasaponin VI)

3D Structure for HMDB0040946 (Jujubasaponin VI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra