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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:34 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029623

Secondary Accession Numbers

HMDB29623

Metabolite Identification

Common Name

Torvoside C

Description

Torvoside C 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 C.

Structure

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


  Mrv0541 05061304502D          

 52 59  0  0  0  0            999 V2000
   -0.5621   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -5.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -5.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801   -3.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -3.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8740   -3.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -3.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4032   -3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443   -2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1787   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971   -2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862   -4.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -4.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -3.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557   -0.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679   -2.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5490    0.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140   -0.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -5.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4382   -1.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504   -3.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -2.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612   -0.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26 14  1  0  0  0  0
 27 11  1  0  0  0  0
 28 17  1  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  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 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  5  1  0  0  0  0
 37  9  1  0  0  0  0
 37 22  1  0  0  0  0
 37 24  1  0  0  0  0
 38  6  1  0  0  0  0
 38 10  1  0  0  0  0
 38 23  1  0  0  0  0
 38 28  1  0  0  0  0
 39 17  1  0  0  0  0
 39 27  1  0  0  0  0
 40 20  1  0  0  0  0
 41 27  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 15  1  0  0  0  0
 47 39  1  0  0  0  0
 48 18  1  0  0  0  0
 48 35  1  0  0  0  0
 49 19  1  0  0  0  0
 49 36  1  0  0  0  0
 50 25  1  0  0  0  0
 50 36  1  0  0  0  0
 51 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 26  1  0  0  0  0
 52 39  1  0  0  0  0
M  END

HMDB0029623
     RDKit          3D
Torvoside C
116123  0  0  0  0  0  0  0  0999 V2000
   -7.4640    4.7410   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    3.4738   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    3.1573   -2.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    2.9656   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.7817   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114    0.7138   -2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -0.3209   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -0.7030   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.5316   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -1.6442   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -1.0862   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.0840   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -1.7453   -0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.1703    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -1.8603    0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -1.4897    1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -2.0788    3.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.0112    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    0.3512    2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.6735    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    2.0563    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196    2.5096   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    3.2077   -1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    3.3851   -2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290    2.0750   -2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    4.3772   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2072    4.1973   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584    4.1943   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093    3.5692   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    3.5175    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    2.9713    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    0.2590    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.3939   -1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -3.4857   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -4.4265   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -4.9819    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -4.9020    1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -4.3935    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -3.6311    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -3.7762    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -5.2635   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.9485   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -2.9701    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -1.8119    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.4790    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    0.3108    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563    0.2383    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    1.6694   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    2.6450    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8850    1.5708   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855    1.8488    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815    2.3044   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416    5.2302   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2375    4.5100    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2692    5.4981   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6404    3.6877   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    3.9976   -3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868    2.1889   -3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -1.1488   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    0.0205   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -1.6846   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    0.4331   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.7011   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -0.6232   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -0.2000   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -1.9040    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -1.1318    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -1.9364    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.4605    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -2.3088    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -3.0755    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.3572    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.3454    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    0.3066    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890    1.7013   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    3.8555   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    1.2917   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157    1.7703   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    2.1346   -3.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    5.4179   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868    3.6663   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    5.2246    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    2.5992   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    4.3180    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    3.2364    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.8963    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.3601   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -3.6397   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -3.9292   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -5.2700   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -6.1024    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.6204    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -3.7512    3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -5.2420    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.5648    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -3.9849    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -5.6551   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -5.3201   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -5.8454    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.5980   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -3.0596   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -3.9059    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -1.9542    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -1.8411    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.2618    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.4392    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -0.3357    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.0203    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    1.8662   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061304502D          

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M  END
> <DATABASE_ID>
HMDB0029623

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC23C)OC11OCC(C)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3

> <INCHI_KEY>
DRLHUZGVDNWMNU-UHFFFAOYSA-N

> <FORMULA>
C39H64O13

> <MOLECULAR_WEIGHT>
740.9177

> <EXACT_MASS>
740.434692134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
82.08699748568871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5-dihydroxy-2-methyl-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.7300666393333337

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.434275860561332

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.931956815280731

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909907093708814

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
183.99870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-dihydroxy-2-methyl-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029623
     RDKit          3D
Torvoside C
116123  0  0  0  0  0  0  0  0999 V2000
   -7.4640    4.7410   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    3.4738   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4114    0.7138   -2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -0.3209   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -0.7030   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.5316   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -1.6442   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -1.0862   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.0840   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7199   -2.0788    3.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0601    3.2077   -1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4952   -1.8119    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.4790    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    0.3108    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563    0.2383    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    1.6694   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    2.6450    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5416    5.2302   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5631   -1.1488   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    0.0205   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3193   -4.6204    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -3.7512    3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -5.2420    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6287   -5.6551   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1353   -3.5980   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -3.0596   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -3.9059    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -1.9542    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -1.8411    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.2618    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5263    1.8662   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4011    3.2175    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453    0.4714   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6008    1.4457    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7381    2.6868   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7744    1.6262   -1.5086 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      -1.049  -9.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.373 -10.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.868  -4.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.411  -7.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.416 -10.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.664 -10.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.491  -9.842   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.879 -10.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.954  -9.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.342 -10.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.014  -7.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.336  -7.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.415  -6.071   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.091  -6.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.446  -9.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.470  -8.805   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.605  -9.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.022  -2.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.565  -5.713   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.182  -8.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.724  -7.448   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.570  -8.734   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.187  -7.537   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.799  -7.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.953  -5.982   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.723  -7.161   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.534  -7.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.973  -8.681   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.713  -1.406   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.256  -4.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.867  -0.119   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.330  -0.209   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.872  -3.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.410  -3.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.638  -1.585   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.181  -4.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.108  -8.645   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.495  -8.913   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.510  -8.306   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.720  -8.376   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.077  -5.674   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      23.251  -1.316   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      18.793  -4.248   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.558   1.257   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.483   1.078   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.026  -1.853   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.966  -9.746   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.485  -2.871   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.027  -5.803   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.644  -4.606   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.101  -1.674   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.201  -6.929   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7    9   20                                                       
CONECT    8   10   22                                                       
CONECT    9    7   37                                                       
CONECT   10    8   38                                                       
CONECT   11   16   27                                                       
CONECT   12   20   24                                                       
CONECT   13   21   25                                                       
CONECT   14   23   26                                                       
CONECT   15   16   47                                                       
CONECT   16    1   11   15                                                  
CONECT   17    2   28   39                                                  
CONECT   18    3   29   48                                                  
CONECT   19    4   30   49                                                  
CONECT   20    7   12   40                                                  
CONECT   21   13   22   23                                                  
CONECT   22    8   21   37                                                  
CONECT   23   14   21   38                                                  
CONECT   24   12   25   37                                                  
CONECT   25   13   24   50                                                  
CONECT   26   14   28   52                                                  
CONECT   27   11   39   41                                                  
CONECT   28   17   26   38                                                  
CONECT   29   18   31   42                                                  
CONECT   30   19   34   43                                                  
CONECT   31   29   32   44                                                  
CONECT   32   31   35   45                                                  
CONECT   33   34   36   46                                                  
CONECT   34   30   33   51                                                  
CONECT   35   32   48   51                                                  
CONECT   36   33   49   50                                                  
CONECT   37    5    9   22   24                                             
CONECT   38    6   10   23   28                                             
CONECT   39   17   27   47   52                                             
CONECT   40   20                                                            
CONECT   41   27                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   15   39                                                       
CONECT   48   18   35                                                       
CONECT   49   19   36                                                       
CONECT   50   25   36                                                       
CONECT   51   34   35                                                       
CONECT   52   26   39                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

COMPND    HMDB0029623
HETATM    1  C1  UNL     1      -7.464   4.741  -1.043  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.776   3.474  -1.805  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.590   3.157  -2.687  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.504   2.966  -1.846  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.626   1.782  -1.169  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.411   0.714  -2.030  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.856  -0.321  -1.317  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.561  -0.703  -1.982  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.483  -0.532  -0.939  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.469  -1.644  -1.150  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.147  -1.086  -0.778  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.865  -2.084  -0.220  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.149  -1.745  -0.639  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.862  -1.170   0.390  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.960  -1.860   0.789  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.529  -1.490   1.990  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.720  -2.079   3.111  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.687   0.011   2.102  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.883   0.351   2.697  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.465   0.673   0.771  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.592   2.056   0.774  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.620   2.510  -0.052  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.060   3.208  -1.153  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.050   3.385  -2.098  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.629   2.075  -2.545  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.046   4.377  -1.602  1.00  0.00           C  
HETATM   27  O8  UNL     1       8.207   4.197  -2.394  1.00  0.00           O  
HETATM   28  C20 UNL     1       7.458   4.194  -0.189  1.00  0.00           C  
HETATM   29  O9  UNL     1       8.709   3.569  -0.032  1.00  0.00           O  
HETATM   30  C21 UNL     1       6.433   3.517   0.693  1.00  0.00           C  
HETATM   31  O10 UNL     1       7.115   2.971   1.770  1.00  0.00           O  
HETATM   32  C22 UNL     1       3.208   0.259   0.100  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.333   0.394  -1.301  1.00  0.00           O  
HETATM   34  C23 UNL     1       0.482  -3.486  -0.517  1.00  0.00           C  
HETATM   35  C24 UNL     1       1.522  -4.427  -0.044  1.00  0.00           C  
HETATM   36  C25 UNL     1       1.349  -4.982   1.323  1.00  0.00           C  
HETATM   37  O12 UNL     1       2.606  -4.902   1.973  1.00  0.00           O  
HETATM   38  C26 UNL     1       0.335  -4.394   2.203  1.00  0.00           C  
HETATM   39  C27 UNL     1      -0.774  -3.631   1.572  1.00  0.00           C  
HETATM   40  C28 UNL     1      -0.859  -3.776   0.101  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.192  -5.264  -0.144  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.887  -2.949  -0.599  1.00  0.00           C  
HETATM   43  C31 UNL     1      -3.223  -2.970   0.112  1.00  0.00           C  
HETATM   44  C32 UNL     1      -3.495  -1.812   0.979  1.00  0.00           C  
HETATM   45  C33 UNL     1      -3.170  -0.479   0.351  1.00  0.00           C  
HETATM   46  C34 UNL     1      -2.416   0.311   1.424  1.00  0.00           C  
HETATM   47  C35 UNL     1      -4.456   0.238   0.057  1.00  0.00           C  
HETATM   48  C36 UNL     1      -4.383   1.669  -0.266  1.00  0.00           C  
HETATM   49  C37 UNL     1      -4.375   2.645   0.828  1.00  0.00           C  
HETATM   50  C38 UNL     1      -6.885   1.571  -0.423  1.00  0.00           C  
HETATM   51  O13 UNL     1      -6.785   1.849   0.949  1.00  0.00           O  
HETATM   52  C39 UNL     1      -8.082   2.304  -0.932  1.00  0.00           C  
HETATM   53  H1  UNL     1      -6.542   5.230  -1.447  1.00  0.00           H  
HETATM   54  H2  UNL     1      -7.238   4.510   0.027  1.00  0.00           H  
HETATM   55  H3  UNL     1      -8.269   5.498  -1.113  1.00  0.00           H  
HETATM   56  H4  UNL     1      -8.640   3.688  -2.456  1.00  0.00           H  
HETATM   57  H5  UNL     1      -6.452   3.998  -3.399  1.00  0.00           H  
HETATM   58  H6  UNL     1      -6.787   2.189  -3.179  1.00  0.00           H  
HETATM   59  H7  UNL     1      -5.563  -1.149  -1.222  1.00  0.00           H  
HETATM   60  H8  UNL     1      -3.304   0.021  -2.816  1.00  0.00           H  
HETATM   61  H9  UNL     1      -3.562  -1.685  -2.471  1.00  0.00           H  
HETATM   62  H10 UNL     1      -1.917   0.433  -1.103  1.00  0.00           H  
HETATM   63  H11 UNL     1      -1.426  -1.701  -2.295  1.00  0.00           H  
HETATM   64  H12 UNL     1       0.368  -0.623  -1.653  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.244  -0.200  -0.079  1.00  0.00           H  
HETATM   66  H14 UNL     1       0.826  -1.904   0.870  1.00  0.00           H  
HETATM   67  H15 UNL     1       2.177  -1.132   1.287  1.00  0.00           H  
HETATM   68  H16 UNL     1       5.539  -1.936   2.040  1.00  0.00           H  
HETATM   69  H17 UNL     1       3.748  -1.460   4.032  1.00  0.00           H  
HETATM   70  H18 UNL     1       2.670  -2.309   2.840  1.00  0.00           H  
HETATM   71  H19 UNL     1       4.139  -3.075   3.444  1.00  0.00           H  
HETATM   72  H20 UNL     1       3.877   0.357   2.774  1.00  0.00           H  
HETATM   73  H21 UNL     1       6.558  -0.345   2.715  1.00  0.00           H  
HETATM   74  H22 UNL     1       5.291   0.307   0.087  1.00  0.00           H  
HETATM   75  H23 UNL     1       6.189   1.701  -0.507  1.00  0.00           H  
HETATM   76  H24 UNL     1       5.569   3.855  -3.016  1.00  0.00           H  
HETATM   77  H25 UNL     1       5.855   1.292  -2.431  1.00  0.00           H  
HETATM   78  H26 UNL     1       7.516   1.770  -1.982  1.00  0.00           H  
HETATM   79  H27 UNL     1       6.835   2.135  -3.648  1.00  0.00           H  
HETATM   80  H28 UNL     1       6.698   5.418  -1.832  1.00  0.00           H  
HETATM   81  H29 UNL     1       8.887   3.666  -1.943  1.00  0.00           H  
HETATM   82  H30 UNL     1       7.615   5.225   0.246  1.00  0.00           H  
HETATM   83  H31 UNL     1       8.669   2.599  -0.053  1.00  0.00           H  
HETATM   84  H32 UNL     1       5.772   4.318   1.144  1.00  0.00           H  
HETATM   85  H33 UNL     1       8.056   3.236   1.780  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.333   0.896   0.353  1.00  0.00           H  
HETATM   87  H35 UNL     1       3.837  -0.360  -1.698  1.00  0.00           H  
HETATM   88  H36 UNL     1       0.319  -3.640  -1.633  1.00  0.00           H  
HETATM   89  H37 UNL     1       2.516  -3.929  -0.190  1.00  0.00           H  
HETATM   90  H38 UNL     1       1.577  -5.270  -0.806  1.00  0.00           H  
HETATM   91  H39 UNL     1       1.218  -6.102   1.219  1.00  0.00           H  
HETATM   92  H40 UNL     1       3.319  -4.620   1.348  1.00  0.00           H  
HETATM   93  H41 UNL     1       0.779  -3.751   3.010  1.00  0.00           H  
HETATM   94  H42 UNL     1      -0.119  -5.242   2.804  1.00  0.00           H  
HETATM   95  H43 UNL     1      -0.749  -2.565   1.860  1.00  0.00           H  
HETATM   96  H44 UNL     1      -1.760  -3.985   2.003  1.00  0.00           H  
HETATM   97  H45 UNL     1      -0.629  -5.655  -0.995  1.00  0.00           H  
HETATM   98  H46 UNL     1      -2.281  -5.320  -0.442  1.00  0.00           H  
HETATM   99  H47 UNL     1      -1.118  -5.845   0.785  1.00  0.00           H  
HETATM  100  H48 UNL     1      -2.135  -3.598  -1.514  1.00  0.00           H  
HETATM  101  H49 UNL     1      -4.095  -3.060  -0.603  1.00  0.00           H  
HETATM  102  H50 UNL     1      -3.290  -3.906   0.703  1.00  0.00           H  
HETATM  103  H51 UNL     1      -3.035  -1.954   1.980  1.00  0.00           H  
HETATM  104  H52 UNL     1      -4.603  -1.841   1.215  1.00  0.00           H  
HETATM  105  H53 UNL     1      -2.029   1.262   1.036  1.00  0.00           H  
HETATM  106  H54 UNL     1      -3.157   0.439   2.261  1.00  0.00           H  
HETATM  107  H55 UNL     1      -1.621  -0.336   1.880  1.00  0.00           H  
HETATM  108  H56 UNL     1      -5.247   0.020   0.803  1.00  0.00           H  
HETATM  109  H57 UNL     1      -3.526   1.866  -0.948  1.00  0.00           H  
HETATM  110  H58 UNL     1      -4.624   2.284   1.827  1.00  0.00           H  
HETATM  111  H59 UNL     1      -5.131   3.453   0.588  1.00  0.00           H  
HETATM  112  H60 UNL     1      -3.401   3.218   0.866  1.00  0.00           H  
HETATM  113  H61 UNL     1      -7.145   0.471  -0.461  1.00  0.00           H  
HETATM  114  H62 UNL     1      -7.601   1.446   1.361  1.00  0.00           H  
HETATM  115  H63 UNL     1      -8.738   2.687  -0.095  1.00  0.00           H  
HETATM  116  H64 UNL     1      -8.774   1.626  -1.509  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   52   56
CONECT    3    4   57   58
CONECT    4    5
CONECT    5    6   48   50
CONECT    6    7
CONECT    7    8   47   59
CONECT    8    9   60   61
CONECT    9   10   45   62
CONECT   10   11   42   63
CONECT   11   12   64   65
CONECT   12   13   34   66
CONECT   13   14
CONECT   14   15   32   67
CONECT   15   16
CONECT   16   17   18   68
CONECT   17   69   70   71
CONECT   18   19   20   72
CONECT   19   73
CONECT   20   21   32   74
CONECT   21   22
CONECT   22   23   30   75
CONECT   23   24
CONECT   24   25   26   76
CONECT   25   77   78   79
CONECT   26   27   28   80
CONECT   27   81
CONECT   28   29   30   82
CONECT   29   83
CONECT   30   31   84
CONECT   31   85
CONECT   32   33   86
CONECT   33   87
CONECT   34   35   40   88
CONECT   35   36   89   90
CONECT   36   37   38   91
CONECT   37   92
CONECT   38   39   93   94
CONECT   39   40   95   96
CONECT   40   41   42
CONECT   41   97   98   99
CONECT   42   43  100
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
CONECT   49  110  111  112
CONECT   50   51   52  113
CONECT   51  114
CONECT   52  115  116
END

HMDB0029623
     RDKit          3D
Torvoside C
116123  0  0  0  0  0  0  0  0999 V2000
   -7.4640    4.7410   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    3.4738   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    3.1573   -2.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    2.9656   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.7817   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114    0.7138   -2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -0.3209   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -0.7030   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.5316   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -1.6442   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -1.0862   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.0840   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -1.7453   -0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.1703    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -1.8603    0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -1.4897    1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -2.0788    3.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.0112    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    0.3512    2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.6735    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    2.0563    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196    2.5096   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    3.2077   -1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    3.3851   -2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290    2.0750   -2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    4.3772   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2072    4.1973   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584    4.1943   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093    3.5692   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    3.5175    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    2.9713    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    0.2590    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.3939   -1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -3.4857   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -4.4265   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -4.9819    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -4.9020    1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -4.3935    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -3.6311    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -3.7762    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -5.2635   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.9485   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -2.9701    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -1.8119    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.4790    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    0.3108    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563    0.2383    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    1.6694   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    2.6450    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8850    1.5708   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855    1.8488    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815    2.3044   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416    5.2302   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2375    4.5100    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2692    5.4981   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6404    3.6877   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    3.9976   -3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868    2.1889   -3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -1.1488   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    0.0205   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -1.6846   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    0.4331   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.7011   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -0.6232   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -0.2000   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -1.9040    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -1.1318    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -1.9364    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.4605    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -2.3088    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -3.0755    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.3572    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.3454    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    0.3066    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890    1.7013   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    3.8555   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    1.2917   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157    1.7703   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    2.1346   -3.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    5.4179   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868    3.6663   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    5.2246    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    2.5992   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    4.3180    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    3.2364    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.8963    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.3601   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -3.6397   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -3.9292   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -5.2700   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -6.1024    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.6204    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -3.7512    3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -5.2420    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.5648    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -3.9849    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -5.6551   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -5.3201   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -5.8454    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.5980   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -3.0596   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -3.9059    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -1.9542    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -1.8411    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.2618    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.4392    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -0.3357    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.0203    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    1.8662   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    2.2844    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    3.4527    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    3.2175    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453    0.4714   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6008    1.4457    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7381    2.6868   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7744    1.6262   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52116  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Undecadiene-8,10-diynoate isobutylamide	HMDB
N-(2-Methylpropyl)-2,4-undecadiene-8,10-diynamide	HMDB

Chemical Formula

C₃₉H₆₄O₁₃

Average Molecular Weight

740.9177

Monoisotopic Molecular Weight

740.434692134

IUPAC Name

2-[(3,5-dihydroxy-2-methyl-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

2-[(3,5-dihydroxy-2-methyl-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

CAS Registry Number

185012-38-8

SMILES

CC1C2C(CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC23C)OC11OCC(C)CC1O

InChI Identifier

InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3

InChI Key

DRLHUZGVDNWMNU-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
Triterpenoid
Spirostane skeleton
23-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029623)

Biofluid or Excreta

Urine (HMDB: HMDB0029623)

Tissue substructure

Hepatic tissue (HMDB: HMDB0029623)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029623)

Source

Endogenous

Endogenous (HMDB: HMDB0029623)

Plant

Plant (HMDB: HMDB0029623)

Animal

Animal (HMDB: HMDB0029623)

Exogenous

Food

Food (HMDB: HMDB0029623)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029623)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029623)

Cellular process

Cell signaling (HMDB: HMDB0029623)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029623)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029623)

Molecular messenger

Signaling molecule (HMDB: HMDB0029623)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029623)

Emulsifier (HMDB: HMDB0029623)

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	0.23 g/L	ALOGPS
logP	1.04	ALOGPS
logP	1.73	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	184 m³·mol⁻¹	ChemAxon
Polarizability	82.09 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	263.874	31661259
DarkChem	[M-H]-	248.514	31661259
DeepCCS	[M-2H]-	296.283	30932474
DeepCCS	[M+Na]+	270.502	30932474
AllCCS	[M+H]+	261.5	32859911
AllCCS	[M+H-H2O]+	261.3	32859911
AllCCS	[M+NH4]+	261.6	32859911
AllCCS	[M+Na]+	261.6	32859911
AllCCS	[M-H]-	236.6	32859911
AllCCS	[M+Na-2H]-	241.7	32859911
AllCCS	[M+HCOO]-	247.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Torvoside C	CC1C2C(CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC23C)OC11OCC(C)CC1O	3806.0	Standard polar	33892256
Torvoside C	CC1C2C(CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC23C)OC11OCC(C)CC1O	4585.6	Standard non polar	33892256
Torvoside C	CC1C2C(CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC23C)OC11OCC(C)CC1O	5472.3	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 C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside C GC-MS (TMS_2_18) - 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 C 10V, Positive-QTOF	splash10-007k-1000971600-8ca46abc8954c16d2291	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 20V, Positive-QTOF	splash10-000t-0120940000-189c1d98a305a8d22d1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 40V, Positive-QTOF	splash10-0012-8202910000-dc3fc0715cd1cf636a97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 10V, Negative-QTOF	splash10-000i-9000210200-48d85ae8182b0942859f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 20V, Negative-QTOF	splash10-002b-2200940100-81bb6665bd8b2c9b3fdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 40V, Negative-QTOF	splash10-0002-9300600000-6a3a250607b7e8cb8159	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 10V, Negative-QTOF	splash10-000i-0000000900-d4207716832b9657e1f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 20V, Negative-QTOF	splash10-000i-2200034900-b4f41664f45e7d302d26	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 40V, Negative-QTOF	splash10-0006-8700194100-142a72f76b31b56da1d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 10V, Positive-QTOF	splash10-0006-0000030900-ba401837a79f21c991f9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 20V, Positive-QTOF	splash10-004i-0100290100-d6c41083aacb35ad8d8f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside C 40V, Positive-QTOF	splash10-0bwd-9511122000-75c17522c7a72178c903	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

FDB000793

KNApSAcK ID

C00057986

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

15609884

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 C (HMDB0029623)

MOL for HMDB0029623 (Torvoside C)

3D MOL for HMDB0029623 (Torvoside C)

3D SDF for HMDB0029623 (Torvoside C)

3D-SDF for HMDB0029623 (Torvoside C)

PDB for HMDB0029623 (Torvoside C)

3D PDB for HMDB0029623 (Torvoside C)

SMILES for HMDB0029623 (Torvoside C)

INCHI for HMDB0029623 (Torvoside C)

Structure for HMDB0029623 (Torvoside C)

3D Structure for HMDB0029623 (Torvoside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra