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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:13:12 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041530

Secondary Accession Numbers

HMDB41530

Metabolite Identification

Common Name

Torvoside E

Description

Torvoside E belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Torvoside E.

Structure

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


  Mrv0541 02241210532D          

 54 60  0  0  0  0            999 V2000
   -2.4880   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    3.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -2.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -2.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -2.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 53  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

HMDB0041530
     RDKit          3D
Torvoside E
120126  0  0  0  0  0  0  0  0999 V2000
    3.1583   -0.0847   -2.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -0.8973   -1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -1.4630   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -2.2475   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -1.3720    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.6185    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.4836   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.1111    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923    0.8318    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.5027    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    2.8688    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    3.4097    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354    3.0968   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    3.6530   -1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0768    3.0442    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811    2.5675   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668    2.0424    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5566    1.5173    1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    0.9250    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480   -0.0028    2.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.4253   -0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.3405   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    0.0534   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.9027   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.9538   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.1896    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.2020    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771    1.3567    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    2.0570    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4898    2.0924    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0962    2.9611   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5882    2.7724   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7615    4.4070   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621    5.0719   -1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    4.4571    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7742    4.0452    1.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    3.4259   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    3.5139    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -1.0657    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790   -1.1187    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182   -1.6555    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367   -1.1899    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629   -2.7093   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703   -2.4369   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -2.2710    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -3.4856    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -2.2256    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -3.4491    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -3.2496   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -2.1852   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -2.3794    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -1.7674   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -2.3572   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -3.8134   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.8495   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.2501   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.6486   -3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -2.9142    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -2.8794   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -2.0385    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.5941    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    0.1816   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037   -0.8126   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -2.0035    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857   -2.1929   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    0.7575    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527   -0.6258    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    1.2708    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    4.5304    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    3.5352   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845    2.0128   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4228    4.4420   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720    3.9464    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631    2.6892   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    2.5022    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5498    0.5581    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    0.4129    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607   -0.8989    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.3877   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.0105    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.0927   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -0.6645   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.8882   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.0037    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.1236    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.0974   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    1.4625   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039    2.7441   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1384    3.1711   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8691    1.6939   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0236    3.2959    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5903    4.8550    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    5.8775   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    5.4520    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247    3.9044    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271    3.6087   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    3.2554   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -1.1557    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1151   -1.7998    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.1386    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423   -2.6206   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320   -3.7283   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -1.5955   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -3.3592   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -3.5313    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -4.4384    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210532D          

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M  END
> <DATABASE_ID>
HMDB0041530

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3

> <INCHI_KEY>
SPXXSSPWDGTYTM-UHFFFAOYSA-N

> <FORMULA>
C40H66O14

> <MOLECULAR_WEIGHT>
770.9436

> <EXACT_MASS>
770.44525682

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
84.0033534737788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.2182825466666674

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442295320515104

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.916587716739787

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411797095

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
191.52450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041530
     RDKit          3D
Torvoside E
120126  0  0  0  0  0  0  0  0999 V2000
    3.1583   -0.0847   -2.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -0.8973   -1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -1.4630   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -2.2475   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -1.3720    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.6185    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.4836   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.1111    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923    0.8318    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.5027    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    2.8688    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    3.4097    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354    3.0968   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    3.6530   -1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0768    3.0442    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811    2.5675   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668    2.0424    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5566    1.5173    1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4480   -0.0028    2.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5635   -0.3405   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    0.0534   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.9027   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.9538   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.1896    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.2020    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771    1.3567    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8790   -1.1187    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182   -1.6555    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0629   -2.7093   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703   -2.4369   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -2.2710    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -3.4856    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -2.2256    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -3.4491    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -3.2496   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.644  -0.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.644   1.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.979   2.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.979   3.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.644   4.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.310   3.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.151   5.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.310   2.236   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.847   1.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.941   3.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.847   4.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.941   5.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.415   6.961   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.978   1.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.646   2.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.311   1.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.311   3.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.119   4.538   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.213   3.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.681   3.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.055   4.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.525   5.020   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.843   6.527   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.840   1.887   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.372   1.725   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.525   3.480   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.313  -0.844   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.978  -0.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.646  -0.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.311  -0.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.979  -0.844   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.979  -2.384   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.644  -3.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.310  -2.384   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.978  -3.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.978  -4.695   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.310  -5.465   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.644  -4.695   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.310  -7.005   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.643  -5.465   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.643  -2.384   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.310  -0.844   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.998   0.318   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.092  -0.929   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.718  -2.336   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.251  -2.497   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.157  -1.250   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.531   0.156   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.687  -1.412   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.313  -2.818   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.877  -3.904   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.815  -3.580   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.562  -0.768   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.309   7.005   0.000  0.00  0.00           C+0
CONECT    1    2   31                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    2    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12                                                            
CONECT   14   15   28                                                       
CONECT   15   14   16                                                       
CONECT   16    3   15   17   30                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   12   21   23   26                                             
CONECT   23   22   54                                                       
CONECT   24   19   25                                                       
CONECT   25   24   43                                                       
CONECT   26   10   22                                                       
CONECT   27   28                                                            
CONECT   28   14   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   16   29   31                                                  
CONECT   31    1   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   33   37                                                       
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34                                                            
CONECT   43   25   44   48                                                  
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   43   47                                                       
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44                                                            
CONECT   54   23                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

COMPND    HMDB0041530
HETATM    1  C1  UNL     1       3.158  -0.085  -2.942  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.450  -0.897  -1.919  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.521  -1.463  -1.129  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.281  -2.248  -0.073  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.154  -1.372   0.762  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.231  -0.619   0.075  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.235  -1.484  -0.650  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.066   0.111   1.162  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.092   0.832   0.537  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.875   1.503   1.464  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.822   2.869   1.339  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.642   3.410   0.374  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.135   3.097  -1.032  1.00  0.00           C  
HETATM   14  O4  UNL     1       8.979   3.653  -1.988  1.00  0.00           O  
HETATM   15  C11 UNL     1      10.077   3.044   0.568  1.00  0.00           C  
HETATM   16  O5  UNL     1      10.681   2.567  -0.595  1.00  0.00           O  
HETATM   17  C12 UNL     1      10.267   2.042   1.694  1.00  0.00           C  
HETATM   18  O6  UNL     1      11.557   1.517   1.648  1.00  0.00           O  
HETATM   19  C13 UNL     1       9.265   0.925   1.458  1.00  0.00           C  
HETATM   20  O7  UNL     1       9.448  -0.003   2.496  1.00  0.00           O  
HETATM   21  O8  UNL     1       1.782  -0.425  -0.516  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.563  -0.340  -1.108  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.585   0.053  -0.167  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.625  -0.903  -0.655  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.943  -0.954  -0.116  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.375   0.190   0.812  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.911   0.202   0.735  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.477   1.357   1.173  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.103   2.057   0.143  1.00  0.00           C  
HETATM   30  O10 UNL     1      -7.490   2.092   0.325  1.00  0.00           O  
HETATM   31  C21 UNL     1      -8.096   2.961  -0.581  1.00  0.00           C  
HETATM   32  C22 UNL     1      -9.588   2.772  -0.477  1.00  0.00           C  
HETATM   33  C23 UNL     1      -7.761   4.407  -0.262  1.00  0.00           C  
HETATM   34  O11 UNL     1      -7.562   5.072  -1.460  1.00  0.00           O  
HETATM   35  C24 UNL     1      -6.459   4.457   0.546  1.00  0.00           C  
HETATM   36  O12 UNL     1      -6.774   4.045   1.838  1.00  0.00           O  
HETATM   37  C25 UNL     1      -5.545   3.426  -0.082  1.00  0.00           C  
HETATM   38  O13 UNL     1      -4.254   3.514   0.376  1.00  0.00           O  
HETATM   39  C26 UNL     1      -5.409  -1.066   1.357  1.00  0.00           C  
HETATM   40  C27 UNL     1      -6.879  -1.119   1.573  1.00  0.00           C  
HETATM   41  C28 UNL     1      -7.618  -1.655   0.395  1.00  0.00           C  
HETATM   42  O14 UNL     1      -8.737  -1.190   0.171  1.00  0.00           O  
HETATM   43  C29 UNL     1      -7.063  -2.709  -0.498  1.00  0.00           C  
HETATM   44  C30 UNL     1      -5.570  -2.437  -0.744  1.00  0.00           C  
HETATM   45  C31 UNL     1      -4.947  -2.271   0.575  1.00  0.00           C  
HETATM   46  C32 UNL     1      -5.309  -3.486   1.436  1.00  0.00           C  
HETATM   47  C33 UNL     1      -3.413  -2.226   0.579  1.00  0.00           C  
HETATM   48  C34 UNL     1      -2.768  -3.449   0.070  1.00  0.00           C  
HETATM   49  C35 UNL     1      -1.720  -3.250  -1.003  1.00  0.00           C  
HETATM   50  C36 UNL     1      -0.756  -2.185  -0.588  1.00  0.00           C  
HETATM   51  C37 UNL     1      -0.205  -2.379   0.786  1.00  0.00           C  
HETATM   52  C38 UNL     1       0.234  -1.767  -1.588  1.00  0.00           C  
HETATM   53  C39 UNL     1       1.514  -2.357  -1.822  1.00  0.00           C  
HETATM   54  C40 UNL     1       1.741  -3.813  -1.644  1.00  0.00           C  
HETATM   55  H1  UNL     1       2.628   0.850  -2.756  1.00  0.00           H  
HETATM   56  H2  UNL     1       4.155   0.250  -3.373  1.00  0.00           H  
HETATM   57  H3  UNL     1       2.719  -0.649  -3.822  1.00  0.00           H  
HETATM   58  H4  UNL     1       2.633  -2.914   0.532  1.00  0.00           H  
HETATM   59  H5  UNL     1       4.002  -2.879  -0.689  1.00  0.00           H  
HETATM   60  H6  UNL     1       4.664  -2.039   1.516  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.542  -0.594   1.324  1.00  0.00           H  
HETATM   62  H8  UNL     1       4.911   0.182  -0.613  1.00  0.00           H  
HETATM   63  H9  UNL     1       6.904  -0.813  -1.240  1.00  0.00           H  
HETATM   64  H10 UNL     1       6.922  -2.004   0.068  1.00  0.00           H  
HETATM   65  H11 UNL     1       5.786  -2.193  -1.370  1.00  0.00           H  
HETATM   66  H12 UNL     1       5.398   0.758   1.750  1.00  0.00           H  
HETATM   67  H13 UNL     1       6.553  -0.626   1.829  1.00  0.00           H  
HETATM   68  H14 UNL     1       7.455   1.271   2.487  1.00  0.00           H  
HETATM   69  H15 UNL     1       8.536   4.530   0.470  1.00  0.00           H  
HETATM   70  H16 UNL     1       7.140   3.535  -1.164  1.00  0.00           H  
HETATM   71  H17 UNL     1       8.085   2.013  -1.223  1.00  0.00           H  
HETATM   72  H18 UNL     1       9.423   4.442  -1.634  1.00  0.00           H  
HETATM   73  H19 UNL     1      10.672   3.946   0.874  1.00  0.00           H  
HETATM   74  H20 UNL     1      11.663   2.689  -0.493  1.00  0.00           H  
HETATM   75  H21 UNL     1      10.071   2.502   2.677  1.00  0.00           H  
HETATM   76  H22 UNL     1      11.550   0.558   1.445  1.00  0.00           H  
HETATM   77  H23 UNL     1       9.536   0.413   0.530  1.00  0.00           H  
HETATM   78  H24 UNL     1       9.661  -0.899   2.179  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.471   0.388  -1.943  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.326   0.011   0.882  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.938   1.093  -0.365  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.681  -0.664  -1.769  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.699  -0.888  -0.969  1.00  0.00           H  
HETATM   84  H30 UNL     1      -3.058  -0.004   1.858  1.00  0.00           H  
HETATM   85  H31 UNL     1      -2.926   1.124   0.477  1.00  0.00           H  
HETATM   86  H32 UNL     1      -5.099   0.097  -0.376  1.00  0.00           H  
HETATM   87  H33 UNL     1      -5.955   1.462  -0.788  1.00  0.00           H  
HETATM   88  H34 UNL     1      -7.804   2.744  -1.625  1.00  0.00           H  
HETATM   89  H35 UNL     1     -10.138   3.171  -1.343  1.00  0.00           H  
HETATM   90  H36 UNL     1      -9.869   1.694  -0.332  1.00  0.00           H  
HETATM   91  H37 UNL     1     -10.024   3.296   0.423  1.00  0.00           H  
HETATM   92  H38 UNL     1      -8.590   4.855   0.291  1.00  0.00           H  
HETATM   93  H39 UNL     1      -8.143   5.877  -1.527  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.007   5.452   0.500  1.00  0.00           H  
HETATM   95  H41 UNL     1      -5.925   3.904   2.335  1.00  0.00           H  
HETATM   96  H42 UNL     1      -5.527   3.609  -1.194  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.643   3.255  -0.358  1.00  0.00           H  
HETATM   98  H44 UNL     1      -4.921  -1.156   2.372  1.00  0.00           H  
HETATM   99  H45 UNL     1      -7.115  -1.800   2.444  1.00  0.00           H  
HETATM  100  H46 UNL     1      -7.243  -0.139   1.883  1.00  0.00           H  
HETATM  101  H47 UNL     1      -7.542  -2.621  -1.508  1.00  0.00           H  
HETATM  102  H48 UNL     1      -7.232  -3.728  -0.152  1.00  0.00           H  
HETATM  103  H49 UNL     1      -5.541  -1.596  -1.431  1.00  0.00           H  
HETATM  104  H50 UNL     1      -5.182  -3.359  -1.214  1.00  0.00           H  
HETATM  105  H51 UNL     1      -6.378  -3.531   1.682  1.00  0.00           H  
HETATM  106  H52 UNL     1      -4.985  -4.438   0.979  1.00  0.00           H  
HETATM  107  H53 UNL     1      -4.774  -3.327   2.404  1.00  0.00           H  
HETATM  108  H54 UNL     1      -3.235  -2.067   1.686  1.00  0.00           H  
HETATM  109  H55 UNL     1      -2.247  -3.978   0.915  1.00  0.00           H  
HETATM  110  H56 UNL     1      -3.473  -4.217  -0.354  1.00  0.00           H  
HETATM  111  H57 UNL     1      -1.278  -4.219  -1.218  1.00  0.00           H  
HETATM  112  H58 UNL     1      -2.211  -2.889  -1.948  1.00  0.00           H  
HETATM  113  H59 UNL     1      -0.903  -2.169   1.620  1.00  0.00           H  
HETATM  114  H60 UNL     1       0.661  -1.734   1.025  1.00  0.00           H  
HETATM  115  H61 UNL     1       0.033  -3.477   0.910  1.00  0.00           H  
HETATM  116  H62 UNL     1      -0.354  -1.594  -2.548  1.00  0.00           H  
HETATM  117  H63 UNL     1       1.767  -2.205  -2.927  1.00  0.00           H  
HETATM  118  H64 UNL     1       1.658  -4.236  -0.654  1.00  0.00           H  
HETATM  119  H65 UNL     1       1.135  -4.339  -2.417  1.00  0.00           H  
HETATM  120  H66 UNL     1       2.807  -4.012  -1.977  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4   21   53
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7    8   62
CONECT    7   63   64   65
CONECT    8    9   66   67
CONECT    9   10
CONECT   10   11   19   68
CONECT   11   12
CONECT   12   13   15   69
CONECT   13   14   70   71
CONECT   14   72
CONECT   15   16   17   73
CONECT   16   74
CONECT   17   18   19   75
CONECT   18   76
CONECT   19   20   77
CONECT   20   78
CONECT   21   22
CONECT   22   23   52   79
CONECT   23   24   80   81
CONECT   24   25   50   82
CONECT   25   26   47   83
CONECT   26   27   84   85
CONECT   27   28   39   86
CONECT   28   29
CONECT   29   30   37   87
CONECT   30   31
CONECT   31   32   33   88
CONECT   32   89   90   91
CONECT   33   34   35   92
CONECT   34   93
CONECT   35   36   37   94
CONECT   36   95
CONECT   37   38   96
CONECT   38   97
CONECT   39   40   45   98
CONECT   40   41   99  100
CONECT   41   42   42   43
CONECT   43   44  101  102
CONECT   44   45  103  104
CONECT   45   46   47
CONECT   46  105  106  107
CONECT   47   48  108
CONECT   48   49  109  110
CONECT   49   50  111  112
CONECT   50   51   52
CONECT   51  113  114  115
CONECT   52   53  116
CONECT   53   54  117
CONECT   54  118  119  120
END

HMDB0041530
     RDKit          3D
Torvoside E
120126  0  0  0  0  0  0  0  0999 V2000
    3.1583   -0.0847   -2.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -0.8973   -1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -1.4630   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -2.2475   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -1.3720    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.6185    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.4836   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.1111    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923    0.8318    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.5027    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    2.8688    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    3.4097    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354    3.0968   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    3.6530   -1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0768    3.0442    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811    2.5675   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668    2.0424    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5566    1.5173    1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    0.9250    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480   -0.0028    2.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.4253   -0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.3405   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    0.0534   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.9027   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.9538   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.1896    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.2020    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771    1.3567    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    2.0570    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4898    2.0924    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0962    2.9611   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5882    2.7724   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7615    4.4070   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621    5.0719   -1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    4.4571    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7742    4.0452    1.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    3.4259   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    3.5139    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -1.0657    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790   -1.1187    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182   -1.6555    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367   -1.1899    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629   -2.7093   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703   -2.4369   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -2.2710    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -3.4856    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -2.2256    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -3.4491    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -3.2496   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -2.1852   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -2.3794    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -1.7674   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -2.3572   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -3.8134   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.8495   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.2501   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.6486   -3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -2.9142    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -2.8794   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -2.0385    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.5941    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    0.1816   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037   -0.8126   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -2.0035    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857   -2.1929   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    0.7575    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527   -0.6258    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    1.2708    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    4.5304    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    3.5352   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845    2.0128   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4228    4.4420   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720    3.9464    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631    2.6892   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    2.5022    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5498    0.5581    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    0.4129    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607   -0.8989    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.3877   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.0105    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.0927   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -0.6645   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.8882   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.0037    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.1236    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.0974   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    1.4625   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039    2.7441   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1384    3.1711   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8691    1.6939   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0236    3.2959    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5903    4.8550    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    5.8775   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    5.4520    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247    3.9044    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271    3.6087   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    3.2554   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -1.1557    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1151   -1.7998    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.1386    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423   -2.6206   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320   -3.7283   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -1.5955   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -3.3592   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -3.5313    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -4.4384    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   -3.3270    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -2.0674    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -3.9781    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -4.2173   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -4.2192   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -2.8894   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -2.1690    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -1.7343    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -3.4766    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -1.5938   -2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.2049   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -4.2356   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -4.3386   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -4.0122   -1.9772 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

C₄₀H₆₆O₁₄

Average Molecular Weight

770.9436

Monoisotopic Molecular Weight

770.44525682

IUPAC Name

6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C

InChI Identifier

InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3

InChI Key

SPXXSSPWDGTYTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Furostane-skeleton
Diterpenoid
3-oxosteroid
Oxosteroid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Ketone
Cyclic ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041530)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0041530)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041530)

Source

Endogenous

Endogenous (HMDB: HMDB0041530)

Plant

Plant (HMDB: HMDB0041530)

Animal

Animal (HMDB: HMDB0041530)

Exogenous

Food

Food (HMDB: HMDB0041530)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0041530)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041530)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041530)

Lipid metabolism pathway (HMDB: HMDB0041530)

Cellular process

Cell signaling (HMDB: HMDB0041530)

Biochemical process

Lipid transport (HMDB: HMDB0041530)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041530)

Molecular messenger

Signaling molecule (HMDB: HMDB0041530)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041530)

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	0.15 g/L	ALOGPS
logP	0.9	ALOGPS
logP	1.22	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.52 m³·mol⁻¹	ChemAxon
Polarizability	84 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
DarkChem	[M+H]+	272.469	31661259
DarkChem	[M-H]-	255.346	31661259
DeepCCS	[M+H]+	267.95	30932474
DeepCCS	[M-H]-	266.126	30932474
DeepCCS	[M-2H]-	299.367	30932474
DeepCCS	[M+Na]+	273.556	30932474
AllCCS	[M+H]+	266.2	32859911
AllCCS	[M+H-H2O]+	266.1	32859911
AllCCS	[M+NH4]+	266.3	32859911
AllCCS	[M+Na]+	266.3	32859911
AllCCS	[M-H]-	245.6	32859911
AllCCS	[M+Na-2H]-	251.1	32859911
AllCCS	[M+HCOO]-	257.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.62 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7559 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	120.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3648.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	144.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	544.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	650.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	209.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1113.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	650.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1738.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	476.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	229.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	238.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Torvoside E	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C	3707.9	Standard polar	33892256
Torvoside E	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4826.9	Standard non polar	33892256
Torvoside E	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C	5580.4	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 - Torvoside E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside E GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	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 - Torvoside E 10V, Positive-QTOF	splash10-0pdi-0110649600-f338df5dd1bb54815213	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 20V, Positive-QTOF	splash10-08fs-2331926000-e2196850c0d2e44bcf93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 40V, Positive-QTOF	splash10-05mk-4223913100-66da3c9cefc4937cee03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 10V, Negative-QTOF	splash10-0ldi-2400138900-957e2095bb9a013d2a4d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 20V, Negative-QTOF	splash10-0c03-4701249400-2b6de79df4bf4cc0e132	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 40V, Negative-QTOF	splash10-0fdo-9602075000-a26a33fbbd6608194d43	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 10V, Positive-QTOF	splash10-0fk9-0000111900-8436dbebe4ea1eabf087	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 20V, Positive-QTOF	splash10-00di-2141739600-342b1bdb7e18b80981e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 40V, Positive-QTOF	splash10-00rl-9032518000-5c6fb824a0442799fcad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 10V, Negative-QTOF	splash10-014i-0000000900-bb5f0692abedc4a7940f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 20V, Negative-QTOF	splash10-0693-9000015800-6d806173a4f713d6cfe3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside E 40V, Negative-QTOF	splash10-052f-9000024100-971d1b52903932470ec7	2021-09-25	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

FDB021508

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

131753159

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 Torvoside E (HMDB0041530)

MOL for HMDB0041530 (Torvoside E)

3D MOL for HMDB0041530 (Torvoside E)

3D SDF for HMDB0041530 (Torvoside E)

3D-SDF for HMDB0041530 (Torvoside E)

PDB for HMDB0041530 (Torvoside E)

3D PDB for HMDB0041530 (Torvoside E)

SMILES for HMDB0041530 (Torvoside E)

INCHI for HMDB0041530 (Torvoside E)

Structure for HMDB0041530 (Torvoside E)

3D Structure for HMDB0041530 (Torvoside E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra