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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:00:40 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035958

Secondary Accession Numbers

HMDB35958

Metabolite Identification

Common Name

Saponin E

Description

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

Structure

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


  Mrv0541 05061308482D          

 56 62  0  0  0  0            999 V2000
   -0.1836    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4780    3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1490   -1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938    3.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    1.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3662    4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623    3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9820    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842   -0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017    2.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214   -0.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    2.1496    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
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  2  0  0  0  0
 21  3  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 34 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 23  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38  4  1  0  0  0  0
 38  5  1  0  0  0  0
 38 25  1  0  0  0  0
 38 27  1  0  0  0  0
 39  6  1  0  0  0  0
 39 13  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40  7  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41  8  1  0  0  0  0
 41 16  1  0  0  0  0
 41 35  1  0  0  0  0
 42 17  1  0  0  0  0
 42 19  1  0  0  0  0
 42 23  1  0  0  0  0
 42 40  1  0  0  0  0
 43 18  1  0  0  0  0
 44 22  1  0  0  0  0
 45 28  2  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 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 19  1  0  0  0  0
 51 28  1  0  0  0  0
 52 21  1  0  0  0  0
 52 36  1  0  0  0  0
 53 24  1  0  0  0  0
 53 37  1  0  0  0  0
 54 27  1  0  0  0  0
 54 37  1  0  0  0  0
 55 34  1  0  0  0  0
 55 36  1  0  0  0  0
 56 35  1  0  0  0  0
 56 41  1  0  0  0  0
M  END

HMDB0035958
     RDKit          3D
Saponin E
124130  0  0  0  0  0  0  0  0999 V2000
  -10.2349    1.5050   -3.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9036    1.4753   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2303    2.1765   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4300    0.8881   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1336    0.1689   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9968   -0.4052   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0141    1.0940   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900    0.3028   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -0.3039   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480    1.2468   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    0.3785    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -0.6188    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.0543    2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.1452    2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.9283    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -0.3323    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    0.4818    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.3592    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.7561    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.4641    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.1484   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    0.6448   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    1.4262   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    2.2328   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001    2.2904   -3.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.7704   -4.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9843   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.2601   -1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    0.5742   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -0.0535   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657   -0.3519    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    0.4584    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -0.0209    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5116    1.0452    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   -1.2881    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160   -0.9671   -0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234   -2.1147   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -1.8422   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -1.8018    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5915   -2.5274   -0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.2795   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7982   -1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    1.1849    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    2.5841    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    1.5226   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.5331    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.3103   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.6014   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.5470    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -2.8759    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.7613    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -2.6711    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -3.9891    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -4.0528    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -5.0548    2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -2.6777    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1464    1.6418   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4896    0.6192   -3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    2.3941   -3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4645    2.7505   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1508    2.8805   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9999    1.3967   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9924    0.9226    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1462   -0.6122    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6229   -1.1600   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238    1.9864   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729    1.5124    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946   -0.4379   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923    0.2947   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -1.3193   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243    1.0974    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604   -1.1365    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219   -0.6431    3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.9404    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    1.1330    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    0.2764    3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -1.7511    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.2262    3.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    1.4178    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.7257    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.9552    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -2.0624    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -1.5669    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.6299    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.1713    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    1.3241    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    3.2845   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    1.2812   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    2.9228   -3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    2.0470   -4.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    2.7419   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    3.2389   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    0.6656    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -0.0147    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0527   -0.1710    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    0.7159    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417    1.2272   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    1.9938    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -1.8738    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8153   -0.6375   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0934   -3.2060   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -1.2286   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6563   -2.0883    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -2.9331   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.0958    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853   -1.5927   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    3.3810    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    2.6621    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308482D          

 56 62  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035958

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3

> <INCHI_KEY>
BHPKMBDCWXHRQT-UHFFFAOYSA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.9809

> <EXACT_MASS>
796.460906884

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.18388049911849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8138698439999992

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.468897629308419

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94676150939093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888062778175141

> <JCHEM_POLAR_SURFACE_AREA>
217.35999999999996

> <JCHEM_REFRACTIVITY>
200.05210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035958
     RDKit          3D
Saponin E
124130  0  0  0  0  0  0  0  0999 V2000
  -10.2349    1.5050   -3.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0141    1.0940   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900    0.3028   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -0.3039   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480    1.2468   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1464    1.6418   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0368   -0.6299    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.1713    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    1.3241    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4292    2.9228   -3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    2.0470   -4.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3335    0.6656    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -0.0147    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0527   -0.1710    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    0.7159    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417    1.2272   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    1.9938    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -1.8738    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8153   -0.6375   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0934   -3.2060   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -1.2286   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6563   -2.0883    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -2.9331   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6853   -1.5927   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    3.3810    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    2.6621    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.8565    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    2.0400   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.6840   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    2.3622   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    1.3356    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    0.2804   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8471   -3.4489    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.7839   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604   -2.3807    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -2.6835   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015   -2.5866    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -2.3880    3.1109 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      -0.343   3.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.633   2.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.486   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.720  -2.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.682  -2.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.698   1.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.003   1.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.618   1.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.846   3.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.272   2.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.898  -2.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.549   0.829   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.124   1.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.473  -1.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.197   4.705   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.173   2.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.359   1.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.469  -0.556   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.886  -0.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.162   3.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.060   4.965   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.702   4.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.629   2.213   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.043   0.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.115  -1.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.481   1.049   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.758  -0.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.494  -0.156   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.851   6.491   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.835   1.552   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.426   7.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.209   6.129   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.192   1.190   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.409   2.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.204   2.796   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.417   4.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.401  -0.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.541  -1.641   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.907   0.467   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.264   0.106   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.678   2.587   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.838   0.688   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.678  -2.082   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.737   5.520   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.954  -0.204   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      24.068   7.434   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.052   2.495   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.217   8.599   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.783   6.711   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.766   1.772   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.437  -1.373   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      21.843   4.021   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.827  -0.918   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      17.184  -1.279   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.200   3.660   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.260   4.013   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   38                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   10   23                                                       
CONECT   10    9   26                                                       
CONECT   11   14   25                                                       
CONECT   12   13   27                                                       
CONECT   13   12   39                                                       
CONECT   14   11   40                                                       
CONECT   15   20   22                                                       
CONECT   16   22   41                                                       
CONECT   17   28   42                                                       
CONECT   18   24   43                                                       
CONECT   19   42   51                                                       
CONECT   20    1    2   15                                                  
CONECT   21    3   29   52                                                  
CONECT   22   15   16   44                                                  
CONECT   23    9   35   42                                                  
CONECT   24   18   30   53                                                  
CONECT   25   11   38   39                                                  
CONECT   26   10   39   40                                                  
CONECT   27   12   38   54                                                  
CONECT   28   17   45   51                                                  
CONECT   29   21   31   46                                                  
CONECT   30   24   34   47                                                  
CONECT   31   29   32   48                                                  
CONECT   32   31   36   49                                                  
CONECT   33   34   37   50                                                  
CONECT   34   30   33   55                                                  
CONECT   35   23   41   56                                                  
CONECT   36   32   52   55                                                  
CONECT   37   33   53   54                                                  
CONECT   38    4    5   25   27                                             
CONECT   39    6   13   25   26                                             
CONECT   40    7   14   26   42                                             
CONECT   41    8   16   35   56                                             
CONECT   42   17   19   23   40                                             
CONECT   43   18                                                            
CONECT   44   22                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   19   28                                                       
CONECT   52   21   36                                                       
CONECT   53   24   37                                                       
CONECT   54   27   37                                                       
CONECT   55   34   36                                                       
CONECT   56   35   41                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0035958
HETATM    1  C1  UNL     1     -10.235   1.505  -3.171  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.904   1.475  -1.845  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.230   2.177  -1.754  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.430   0.888  -0.768  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.134   0.169  -0.768  1.00  0.00           C  
HETATM    6  O1  UNL     1      -8.997  -0.405  -2.019  1.00  0.00           O  
HETATM    7  C6  UNL     1      -8.014   1.094  -0.451  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.690   0.303  -0.446  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.450  -0.304  -1.771  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.548   1.247  -0.268  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.861   0.379   0.733  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.155  -0.619   1.487  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.421  -0.054   2.705  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.992   0.145   2.554  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.164  -0.928   1.917  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.823  -0.332   1.647  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.481   0.482   2.902  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.298  -1.359   1.561  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.647  -0.756   1.510  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.819   0.464   0.656  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.603   0.148  -0.414  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.838   0.645  -0.532  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.882   1.426  -1.681  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.978   2.233  -1.801  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.500   2.290  -3.230  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.545   2.770  -4.098  1.00  0.00           O  
HETATM   27  C22 UNL     1       6.101   1.984  -0.867  1.00  0.00           C  
HETATM   28  O6  UNL     1       7.310   2.260  -1.553  1.00  0.00           O  
HETATM   29  C23 UNL     1       6.241   0.574  -0.362  1.00  0.00           C  
HETATM   30  O7  UNL     1       7.408  -0.054  -0.770  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.266  -0.352   0.284  1.00  0.00           C  
HETATM   32  O8  UNL     1       9.396   0.458   0.146  1.00  0.00           O  
HETATM   33  C25 UNL     1      10.453  -0.021   0.922  1.00  0.00           C  
HETATM   34  C26 UNL     1      11.512   1.045   0.973  1.00  0.00           C  
HETATM   35  C27 UNL     1      11.016  -1.288   0.334  1.00  0.00           C  
HETATM   36  O9  UNL     1      12.016  -0.967  -0.582  1.00  0.00           O  
HETATM   37  C28 UNL     1       9.923  -2.115  -0.287  1.00  0.00           C  
HETATM   38  O10 UNL     1       9.835  -1.842  -1.643  1.00  0.00           O  
HETATM   39  C29 UNL     1       8.597  -1.802   0.350  1.00  0.00           C  
HETATM   40  O11 UNL     1       7.591  -2.527  -0.261  1.00  0.00           O  
HETATM   41  C30 UNL     1       4.996  -0.279  -0.647  1.00  0.00           C  
HETATM   42  O12 UNL     1       5.133  -0.798  -1.921  1.00  0.00           O  
HETATM   43  C31 UNL     1       0.601   1.185   0.239  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.537   2.584   0.893  1.00  0.00           C  
HETATM   45  C33 UNL     1       0.639   1.523  -1.256  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.704   0.533   0.469  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.218  -0.310  -0.710  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.662  -0.601  -0.404  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.886  -1.547   0.751  1.00  0.00           C  
HETATM   50  C38 UNL     1      -2.307  -2.876   0.327  1.00  0.00           C  
HETATM   51  C39 UNL     1      -4.343  -1.761   1.069  1.00  0.00           C  
HETATM   52  C40 UNL     1      -5.063  -2.671   0.149  1.00  0.00           C  
HETATM   53  O13 UNL     1      -5.140  -3.989   0.721  1.00  0.00           O  
HETATM   54  C41 UNL     1      -4.335  -4.053   1.851  1.00  0.00           C  
HETATM   55  O14 UNL     1      -3.746  -5.055   2.322  1.00  0.00           O  
HETATM   56  C42 UNL     1      -4.359  -2.678   2.327  1.00  0.00           C  
HETATM   57  H1  UNL     1      -9.146   1.642  -3.102  1.00  0.00           H  
HETATM   58  H2  UNL     1     -10.490   0.619  -3.804  1.00  0.00           H  
HETATM   59  H3  UNL     1     -10.597   2.394  -3.763  1.00  0.00           H  
HETATM   60  H4  UNL     1     -12.465   2.750  -2.664  1.00  0.00           H  
HETATM   61  H5  UNL     1     -12.151   2.880  -0.876  1.00  0.00           H  
HETATM   62  H6  UNL     1     -13.000   1.397  -1.578  1.00  0.00           H  
HETATM   63  H7  UNL     1     -10.992   0.923   0.151  1.00  0.00           H  
HETATM   64  H8  UNL     1      -9.146  -0.612   0.026  1.00  0.00           H  
HETATM   65  H9  UNL     1      -9.623  -1.160  -2.144  1.00  0.00           H  
HETATM   66  H10 UNL     1      -7.924   1.986  -1.089  1.00  0.00           H  
HETATM   67  H11 UNL     1      -8.173   1.512   0.590  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.395  -0.438  -2.081  1.00  0.00           H  
HETATM   69  H13 UNL     1      -6.892   0.295  -2.624  1.00  0.00           H  
HETATM   70  H14 UNL     1      -6.894  -1.319  -1.821  1.00  0.00           H  
HETATM   71  H15 UNL     1      -6.324   1.097   1.523  1.00  0.00           H  
HETATM   72  H16 UNL     1      -6.060  -1.136   2.005  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.622  -0.643   3.633  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.908   0.940   2.890  1.00  0.00           H  
HETATM   75  H19 UNL     1      -2.810   1.133   2.063  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.574   0.276   3.600  1.00  0.00           H  
HETATM   77  H21 UNL     1      -1.884  -1.751   2.647  1.00  0.00           H  
HETATM   78  H22 UNL     1      -0.632  -0.226   3.769  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.022   1.418   2.983  1.00  0.00           H  
HETATM   80  H24 UNL     1       0.596   0.726   2.957  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.224  -1.955   2.517  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.206  -2.062   0.739  1.00  0.00           H  
HETATM   83  H27 UNL     1       2.351  -1.567   1.140  1.00  0.00           H  
HETATM   84  H28 UNL     1       2.037  -0.630   2.566  1.00  0.00           H  
HETATM   85  H29 UNL     1       2.427   1.171   1.301  1.00  0.00           H  
HETATM   86  H30 UNL     1       4.061   1.324   0.316  1.00  0.00           H  
HETATM   87  H31 UNL     1       4.610   3.284  -1.598  1.00  0.00           H  
HETATM   88  H32 UNL     1       5.809   1.281  -3.569  1.00  0.00           H  
HETATM   89  H33 UNL     1       6.429   2.923  -3.274  1.00  0.00           H  
HETATM   90  H34 UNL     1       4.193   2.047  -4.673  1.00  0.00           H  
HETATM   91  H35 UNL     1       6.117   2.742  -0.023  1.00  0.00           H  
HETATM   92  H36 UNL     1       7.494   3.239  -1.564  1.00  0.00           H  
HETATM   93  H37 UNL     1       6.334   0.666   0.763  1.00  0.00           H  
HETATM   94  H38 UNL     1       7.796  -0.015   1.251  1.00  0.00           H  
HETATM   95  H39 UNL     1      10.053  -0.171   1.937  1.00  0.00           H  
HETATM   96  H40 UNL     1      12.306   0.716   1.691  1.00  0.00           H  
HETATM   97  H41 UNL     1      11.942   1.227  -0.046  1.00  0.00           H  
HETATM   98  H42 UNL     1      11.078   1.994   1.363  1.00  0.00           H  
HETATM   99  H43 UNL     1      11.471  -1.874   1.166  1.00  0.00           H  
HETATM  100  H44 UNL     1      12.815  -0.637  -0.125  1.00  0.00           H  
HETATM  101  H45 UNL     1      10.093  -3.206  -0.159  1.00  0.00           H  
HETATM  102  H46 UNL     1       9.120  -1.229  -1.891  1.00  0.00           H  
HETATM  103  H47 UNL     1       8.656  -2.088   1.441  1.00  0.00           H  
HETATM  104  H48 UNL     1       7.951  -2.933  -1.082  1.00  0.00           H  
HETATM  105  H49 UNL     1       5.045  -1.096   0.072  1.00  0.00           H  
HETATM  106  H50 UNL     1       5.685  -1.593  -1.999  1.00  0.00           H  
HETATM  107  H51 UNL     1       0.886   3.381   0.193  1.00  0.00           H  
HETATM  108  H52 UNL     1       1.244   2.662   1.749  1.00  0.00           H  
HETATM  109  H53 UNL     1      -0.506   2.857   1.144  1.00  0.00           H  
HETATM  110  H54 UNL     1      -0.352   2.040  -1.440  1.00  0.00           H  
HETATM  111  H55 UNL     1       0.847   0.684  -1.899  1.00  0.00           H  
HETATM  112  H56 UNL     1       1.360   2.362  -1.441  1.00  0.00           H  
HETATM  113  H57 UNL     1      -1.485   1.336   0.536  1.00  0.00           H  
HETATM  114  H58 UNL     1      -1.255   0.280  -1.657  1.00  0.00           H  
HETATM  115  H59 UNL     1      -0.550  -1.123  -0.894  1.00  0.00           H  
HETATM  116  H60 UNL     1      -3.214  -0.926  -1.311  1.00  0.00           H  
HETATM  117  H61 UNL     1      -3.028   0.379  -0.031  1.00  0.00           H  
HETATM  118  H62 UNL     1      -3.051  -3.564  -0.136  1.00  0.00           H  
HETATM  119  H63 UNL     1      -1.847  -3.449   1.154  1.00  0.00           H  
HETATM  120  H64 UNL     1      -1.618  -2.784  -0.570  1.00  0.00           H  
HETATM  121  H65 UNL     1      -6.160  -2.381   0.196  1.00  0.00           H  
HETATM  122  H66 UNL     1      -4.724  -2.683  -0.889  1.00  0.00           H  
HETATM  123  H67 UNL     1      -5.401  -2.587   2.782  1.00  0.00           H  
HETATM  124  H68 UNL     1      -3.708  -2.388   3.111  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4    4
CONECT    3   60   61   62
CONECT    4    5   63
CONECT    5    6    7   64
CONECT    6   65
CONECT    7    8   66   67
CONECT    8    9   10   11
CONECT    9   68   69   70
CONECT   10   11
CONECT   11   12   71
CONECT   12   13   51   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   49   77
CONECT   16   17   18   46
CONECT   17   78   79   80
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   43   85
CONECT   21   22
CONECT   22   23   41   86
CONECT   23   24
CONECT   24   25   27   87
CONECT   25   26   88   89
CONECT   26   90
CONECT   27   28   29   91
CONECT   28   92
CONECT   29   30   41   93
CONECT   30   31
CONECT   31   32   39   94
CONECT   32   33
CONECT   33   34   35   95
CONECT   34   96   97   98
CONECT   35   36   37   99
CONECT   36  100
CONECT   37   38   39  101
CONECT   38  102
CONECT   39   40  103
CONECT   40  104
CONECT   41   42  105
CONECT   42  106
CONECT   43   44   45   46
CONECT   44  107  108  109
CONECT   45  110  111  112
CONECT   46   47  113
CONECT   47   48  114  115
CONECT   48   49  116  117
CONECT   49   50   51
CONECT   50  118  119  120
CONECT   51   52   56
CONECT   52   53  121  122
CONECT   53   54
CONECT   54   55   55   56
CONECT   56  123  124
END

HMDB0035958
     RDKit          3D
Saponin E
124130  0  0  0  0  0  0  0  0999 V2000
  -10.2349    1.5050   -3.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9036    1.4753   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2303    2.1765   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4300    0.8881   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1336    0.1689   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9968   -0.4052   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0141    1.0940   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900    0.3028   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -0.3039   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480    1.2468   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    0.3785    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -0.6188    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.0543    2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.1452    2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.9283    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -0.3323    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    0.4818    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.3592    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.7561    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.4641    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.1484   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    0.6448   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    1.4262   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    2.2328   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001    2.2904   -3.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.7704   -4.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9843   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.2601   -1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    0.5742   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -0.0535   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657   -0.3519    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    0.4584    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -0.0209    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5116    1.0452    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   -1.2881    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160   -0.9671   -0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234   -2.1147   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -1.8422   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -1.8018    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5915   -2.5274   -0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.2795   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7982   -1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    1.1849    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    2.5841    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    1.5226   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.5331    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.3103   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.6014   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.5470    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -2.8759    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.7613    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -2.6711    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -3.9891    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -4.0528    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -5.0548    2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -2.6777    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1464    1.6418   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4896    0.6192   -3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    2.3941   -3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4645    2.7505   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1508    2.8805   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9999    1.3967   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9924    0.9226    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1462   -0.6122    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6229   -1.1600   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238    1.9864   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729    1.5124    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2140   -0.9265   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    0.3790   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -3.5638   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -3.4489    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.7839   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604   -2.3807    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -2.6835   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015   -2.5866    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -2.3880    3.1109 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

7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one

Traditional Name

CAS Registry Number

85191-73-7

SMILES

CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3

InChI Key

BHPKMBDCWXHRQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Phenanthrene
Disaccharide
Glycosyl compound
O-glycosyl compound
Gamma butyrolactone
Oxane
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035958)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035958)

Source

Endogenous

Endogenous (HMDB: HMDB0035958)

Animal

Animal (HMDB: HMDB0035958)

Exogenous

Food

Food (HMDB: HMDB0035958)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035958)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035958)

Cellular process

Cell signaling (HMDB: HMDB0035958)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035958)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035958)

Nutrient

Nutrient (HMDB: HMDB0035958)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035958)

Emulsifier (HMDB: HMDB0035958)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	167 - 169.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.087 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.81	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.05 m³·mol⁻¹	ChemAxon
Polarizability	87.18 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	276.226	30932474
DeepCCS	[M-H]-	274.048	30932474
DeepCCS	[M-2H]-	307.288	30932474
DeepCCS	[M+Na]+	281.967	30932474
AllCCS	[M+H]+	272.4	32859911
AllCCS	[M+H-H2O]+	272.3	32859911
AllCCS	[M+NH4]+	272.5	32859911
AllCCS	[M+Na]+	272.5	32859911
AllCCS	[M-H]-	241.4	32859911
AllCCS	[M+Na-2H]-	247.4	32859911
AllCCS	[M+HCOO]-	254.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Saponin E	CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O	3735.9	Standard polar	33892256
Saponin E	CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O	4906.6	Standard non polar	33892256
Saponin E	CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O	5942.4	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 - Saponin E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponin E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponin E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponin E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponin E GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponin E GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponin E 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 - Saponin E 10V, Positive-QTOF	splash10-0fh1-2101907800-38030dc99f87bf80413f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 20V, Positive-QTOF	splash10-0081-5404946000-0e12f8fe64ccd68ec7d6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 40V, Positive-QTOF	splash10-0019-4202911100-bc48405717ce88faa97f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 10V, Negative-QTOF	splash10-004j-2910404800-a7132a6b6772e02d1e12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 20V, Negative-QTOF	splash10-000i-3401905100-6c4e16fffe8ec33e2434	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 40V, Negative-QTOF	splash10-000i-3302910000-a052c8898be42e34dfe4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 10V, Positive-QTOF	splash10-0f92-0100205900-3510127a2e6be188ce89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 20V, Positive-QTOF	splash10-001i-3700359300-90fc22af91025d5a5c53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 40V, Positive-QTOF	splash10-00di-9403201000-2d1724524a92eb757fc9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 10V, Negative-QTOF	splash10-0002-0000001900-a83f1864147c98f28a38	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 20V, Negative-QTOF	splash10-015a-6100009400-25faadf9c1e39fbb94e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponin E 40V, Negative-QTOF	splash10-0apj-5100159200-aefdec187c23e8d093bb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014762

KNApSAcK ID

C00057600

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

131751885

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 Saponin E (HMDB0035958)

MOL for HMDB0035958 (Saponin E)

3D MOL for HMDB0035958 (Saponin E)

3D SDF for HMDB0035958 (Saponin E)

3D-SDF for HMDB0035958 (Saponin E)

PDB for HMDB0035958 (Saponin E)

3D PDB for HMDB0035958 (Saponin E)

SMILES for HMDB0035958 (Saponin E)

INCHI for HMDB0035958 (Saponin E)

Structure for HMDB0035958 (Saponin E)

3D Structure for HMDB0035958 (Saponin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra