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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:01:52 UTC

Update Date

2022-03-07 02:56:15 UTC

HMDB ID

HMDB0039543

Secondary Accession Numbers

HMDB39543

Metabolite Identification

Common Name

Cynarasaponin C

Description

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

Structure

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


  Mrv0541 05061311122D          

 56 62  0  0  0  0            999 V2000
    7.0332    4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476    3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332    3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8911    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6055    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6055    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6055   -1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3200    0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3200    1.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    1.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910    2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    1.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476    0.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766    0.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    1.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  2  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 38  3  1  0  0  0  0
 38  4  1  0  0  0  0
 38 23  1  0  0  0  0
 38 25  1  0  0  0  0
 39  5  1  0  0  0  0
 39 13  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  6  1  0  0  0  0
 40 16  1  0  0  0  0
 40 21  1  0  0  0  0
 41  7  1  0  0  0  0
 41 14  1  0  0  0  0
 41 24  1  0  0  0  0
 41 40  1  0  0  0  0
 42 15  1  0  0  0  0
 42 17  1  0  0  0  0
 42 26  1  0  0  0  0
 42 37  1  0  0  0  0
 43 18  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 34  2  0  0  0  0
 51 34  1  0  0  0  0
 52 37  2  0  0  0  0
 53 22  1  0  0  0  0
 53 35  1  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 55 33  1  0  0  0  0
 55 36  1  0  0  0  0
 56 35  1  0  0  0  0
 56 37  1  0  0  0  0
M  END

HMDB0039543
     RDKit          3D
Cynarasaponin C
122128  0  0  0  0  0  0  0  0999 V2000
    5.5363   -1.9977    3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -1.2185    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    0.2037    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    1.1466    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    0.8366    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.2378   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    0.1598   -1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -0.2653   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.8125   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.1702   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.1205   -2.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    1.3867   -2.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863    2.5087   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3818   -1.0219   -3.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   -1.4542   -2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097   -2.1856   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -3.3588   -3.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -2.0722   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -2.2398   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    2.1375    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.4259    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    1.2963    1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    1.5592    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.0031    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -1.0808    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.1191    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    0.2132    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.0054    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.4880    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    0.6917    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507    1.6190    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    0.9566   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -0.0443   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640    0.2283   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -0.7174   -1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561   -0.2958   -2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0143   -0.9113   -3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -1.6995   -4.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1766   -0.6286   -4.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8240   -0.6656   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9637    0.1210   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -0.7104    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3471   -0.2880    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676    0.2642    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479   -0.0010    1.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    0.3830   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.3457   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -0.9462   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    0.5576   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.2956   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.9601   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    1.2874    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    2.6827    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -0.0476    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.3807    1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -2.3554    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -3.0671    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -1.6050    3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172   -1.8788    4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -1.6790    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    0.4785    3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    0.2655    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.2239    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    2.1593    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -0.8375   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -0.0497   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3925    1.2785   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255    1.5037   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    3.1680   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270   -0.7327   -4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2475   -1.6505   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -2.1615   -4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647   -4.0770   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -2.9276   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063   -2.7552   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.9556    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    2.2169   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    3.1375    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    3.0225    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    2.0495    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    2.2288    3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.6300    3.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -2.1006    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -1.7336    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -1.6422    2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    0.5277    2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -1.6028    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -2.0101    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -1.9894    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967   -0.0486    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    1.2148    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042    1.8265    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    2.6013    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445    1.7687   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300    1.2308   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7563    0.8248   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6714    0.2359   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600   -1.7149   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0754    0.7770   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9389   -1.7233    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4922   -0.9382    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6587    1.2765    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418    0.7978    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    2.2227   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    1.6544   -2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    0.7920   -3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311122D          

 56 62  0  0  0  0            999 V2000
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  9  8  1  0  0  0  0
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 50 34  2  0  0  0  0
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 56 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039543

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O14/c1-19-10-15-42(37(52)56-35-31(48)28(45)27(44)22(18-43)53-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)54-36-32(49)29(46)30(47)33(55-36)34(50)51/h8,19-20,22-33,35-36,43-49H,9-18H2,1-7H3,(H,50,51)

> <INCHI_KEY>
HLVIRJDEEXUEKR-UHFFFAOYSA-N

> <FORMULA>
C42H66O14

> <MOLECULAR_WEIGHT>
794.965

> <EXACT_MASS>
794.44525682

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
85.48785433231627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,4,6a,6b,11,12,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.8631762086666677

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911475696133786

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941206168937208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515465496

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
198.40990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4,4,6a,6b,11,12,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039543
     RDKit          3D
Cynarasaponin C
122128  0  0  0  0  0  0  0  0999 V2000
    5.5363   -1.9977    3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -1.2185    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    0.2037    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    1.1466    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    0.8366    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.2378   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    0.1598   -1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -0.2653   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.8125   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.1702   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.1205   -2.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    1.3867   -2.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863    2.5087   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3818   -1.0219   -3.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   -1.4542   -2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097   -2.1856   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -3.3588   -3.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -2.0722   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -2.2398   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7983    2.4259    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6767    1.5592    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.0031    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -1.0808    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2513    0.2132    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.0054    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.4880    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    0.6917    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507    1.6190    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    0.9566   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0143   -0.9113   -3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1766   -0.6286   -4.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8240   -0.6656   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9637    0.1210   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -0.7104    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5418    0.7978    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6885    1.6544   -2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7120   -1.6475   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -0.7924   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6042    1.6862   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    0.7911   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.7681   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8831    3.2079    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    3.3458    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5892   -2.5779    0.2216 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      13.129   8.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.461   6.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.116  -2.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.137  -2.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.460   2.658   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.461   0.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.108   2.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.127   4.198   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.794   3.428   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.462   5.738   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.794  -1.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.793   1.118   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.126   1.888   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.127  -0.422   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.462   4.198   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.795   1.118   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.128   1.888   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.463  -1.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.129   6.508   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.795   5.738   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.461   3.428   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.463   0.348   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.460  -0.422   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.794   1.888   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.793  -0.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.795   4.198   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.797   1.118   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.797   2.658   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.208   1.888   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.542   1.118   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.463   3.428   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.125   1.118   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.542  -0.422   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.876  -1.192   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.130   2.658   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.125  -0.422   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.462   2.658   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.127  -1.192   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.460   1.118   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.461   1.888   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.128   1.118   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.129   3.428   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.797  -1.962   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.131   0.348   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.131   3.428   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.208   3.428   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.876   1.888   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.463   4.968   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.459   1.888   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.876  -2.732   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.209  -0.422   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.462   1.118   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      17.130   1.118   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.459  -1.192   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.208  -1.192   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.796   3.428   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   38                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8    9   21                                                       
CONECT    9    8   24                                                       
CONECT   10   15   19                                                       
CONECT   11   14   23                                                       
CONECT   12   13   25                                                       
CONECT   13   12   39                                                       
CONECT   14   11   41                                                       
CONECT   15   10   42                                                       
CONECT   16   17   40                                                       
CONECT   17   16   42                                                       
CONECT   18   22   43                                                       
CONECT   19    1   10   20                                                  
CONECT   20    2   19   26                                                  
CONECT   21    8   26   40                                                  
CONECT   22   18   27   53                                                  
CONECT   23   11   38   39                                                  
CONECT   24    9   39   41                                                  
CONECT   25   12   38   54                                                  
CONECT   26   20   21   42                                                  
CONECT   27   22   28   44                                                  
CONECT   28   27   31   45                                                  
CONECT   29   30   32   46                                                  
CONECT   30   29   33   47                                                  
CONECT   31   28   35   48                                                  
CONECT   32   29   36   49                                                  
CONECT   33   30   34   55                                                  
CONECT   34   33   50   51                                                  
CONECT   35   31   53   56                                                  
CONECT   36   32   54   55                                                  
CONECT   37   42   52   56                                                  
CONECT   38    3    4   23   25                                             
CONECT   39    5   13   23   24                                             
CONECT   40    6   16   21   41                                             
CONECT   41    7   14   24   40                                             
CONECT   42   15   17   26   37                                             
CONECT   43   18                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   34                                                            
CONECT   51   34                                                            
CONECT   52   37                                                            
CONECT   53   22   35                                                       
CONECT   54   25   36                                                       
CONECT   55   33   36                                                       
CONECT   56   35   37                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0039543
HETATM    1  C1  UNL     1       5.536  -1.998   3.398  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.178  -1.219   2.117  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.482   0.204   2.396  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.125   1.147   1.311  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.751   0.837   0.656  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.095   0.238  -0.640  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.208   0.160  -1.519  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.346  -0.265  -1.010  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.560  -0.812  -2.308  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.353   0.170  -2.958  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.627   0.120  -2.440  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.412   1.387  -2.728  1.00  0.00           C  
HETATM   13  O4  UNL     1       7.786   2.509  -2.180  1.00  0.00           O  
HETATM   14  C10 UNL     1       8.382  -1.022  -3.143  1.00  0.00           C  
HETATM   15  O5  UNL     1       9.474  -1.454  -2.412  1.00  0.00           O  
HETATM   16  C11 UNL     1       7.410  -2.186  -3.311  1.00  0.00           C  
HETATM   17  O6  UNL     1       8.117  -3.359  -3.109  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.317  -2.072  -2.240  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.972  -2.240  -1.014  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.047   2.138   0.417  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.798   2.426   1.115  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.958   1.296   1.634  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.677   1.559   3.134  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.621  -0.003   1.605  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.904  -1.081   1.618  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.590  -1.119   1.661  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.251   0.213   1.641  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.618   0.005   0.991  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.992  -1.488   0.998  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.736   0.692   1.756  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.551   1.619   0.887  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.987   0.957  -0.393  1.00  0.00           C  
HETATM   33  O8  UNL     1      -5.928  -0.044  -0.212  1.00  0.00           O  
HETATM   34  C26 UNL     1      -7.164   0.228  -0.726  1.00  0.00           C  
HETATM   35  O9  UNL     1      -7.530  -0.717  -1.686  1.00  0.00           O  
HETATM   36  C27 UNL     1      -8.756  -0.296  -2.199  1.00  0.00           C  
HETATM   37  C28 UNL     1      -9.014  -0.911  -3.518  1.00  0.00           C  
HETATM   38  O10 UNL     1      -8.186  -1.699  -4.037  1.00  0.00           O  
HETATM   39  O11 UNL     1     -10.177  -0.629  -4.205  1.00  0.00           O  
HETATM   40  C29 UNL     1      -9.824  -0.666  -1.207  1.00  0.00           C  
HETATM   41  O12 UNL     1     -10.964   0.121  -1.354  1.00  0.00           O  
HETATM   42  C30 UNL     1      -9.301  -0.710   0.188  1.00  0.00           C  
HETATM   43  O13 UNL     1     -10.347  -0.288   1.042  1.00  0.00           O  
HETATM   44  C31 UNL     1      -8.168   0.264   0.416  1.00  0.00           C  
HETATM   45  O14 UNL     1      -7.548  -0.001   1.614  1.00  0.00           O  
HETATM   46  C32 UNL     1      -3.847   0.383  -1.197  1.00  0.00           C  
HETATM   47  C33 UNL     1      -3.668   1.346  -2.395  1.00  0.00           C  
HETATM   48  C34 UNL     1      -4.101  -0.946  -1.776  1.00  0.00           C  
HETATM   49  C35 UNL     1      -2.587   0.558  -0.390  1.00  0.00           C  
HETATM   50  C36 UNL     1      -1.336   0.296  -1.151  1.00  0.00           C  
HETATM   51  C37 UNL     1      -0.183   0.960  -0.482  1.00  0.00           C  
HETATM   52  C38 UNL     1      -0.423   1.287   1.000  1.00  0.00           C  
HETATM   53  C39 UNL     1      -0.936   2.683   1.197  1.00  0.00           C  
HETATM   54  C40 UNL     1       3.086  -0.048   1.628  1.00  0.00           C  
HETATM   55  C41 UNL     1       3.694  -1.381   1.799  1.00  0.00           C  
HETATM   56  C42 UNL     1       3.591  -2.355   0.691  1.00  0.00           C  
HETATM   57  H1  UNL     1       5.620  -3.067   3.126  1.00  0.00           H  
HETATM   58  H2  UNL     1       6.499  -1.605   3.773  1.00  0.00           H  
HETATM   59  H3  UNL     1       4.717  -1.879   4.134  1.00  0.00           H  
HETATM   60  H4  UNL     1       5.809  -1.679   1.345  1.00  0.00           H  
HETATM   61  H5  UNL     1       5.128   0.479   3.414  1.00  0.00           H  
HETATM   62  H6  UNL     1       6.625   0.266   2.480  1.00  0.00           H  
HETATM   63  H7  UNL     1       5.909   1.224   0.549  1.00  0.00           H  
HETATM   64  H8  UNL     1       5.011   2.159   1.774  1.00  0.00           H  
HETATM   65  H9  UNL     1       4.609  -0.837  -2.890  1.00  0.00           H  
HETATM   66  H10 UNL     1       7.681  -0.050  -1.350  1.00  0.00           H  
HETATM   67  H11 UNL     1       9.392   1.278  -2.220  1.00  0.00           H  
HETATM   68  H12 UNL     1       8.625   1.504  -3.812  1.00  0.00           H  
HETATM   69  H13 UNL     1       8.432   3.168  -1.824  1.00  0.00           H  
HETATM   70  H14 UNL     1       8.727  -0.733  -4.150  1.00  0.00           H  
HETATM   71  H15 UNL     1      10.247  -1.651  -3.027  1.00  0.00           H  
HETATM   72  H16 UNL     1       6.990  -2.161  -4.314  1.00  0.00           H  
HETATM   73  H17 UNL     1       7.565  -4.077  -2.720  1.00  0.00           H  
HETATM   74  H18 UNL     1       5.634  -2.928  -2.395  1.00  0.00           H  
HETATM   75  H19 UNL     1       7.806  -2.755  -1.115  1.00  0.00           H  
HETATM   76  H20 UNL     1       3.784   2.956   0.581  1.00  0.00           H  
HETATM   77  H21 UNL     1       2.855   2.217  -0.698  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.002   3.138   1.945  1.00  0.00           H  
HETATM   79  H23 UNL     1       1.113   3.023   0.435  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.275   2.050   3.307  1.00  0.00           H  
HETATM   81  H25 UNL     1       1.492   2.229   3.467  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.812   0.630   3.733  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.334  -2.101   1.610  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.868  -1.734   0.784  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.791  -1.642   2.644  1.00  0.00           H  
HETATM   86  H30 UNL     1      -1.458   0.528   2.682  1.00  0.00           H  
HETATM   87  H31 UNL     1      -4.114  -1.603   1.117  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.735  -2.010   0.087  1.00  0.00           H  
HETATM   89  H33 UNL     1      -2.634  -1.989   1.928  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.497  -0.049   2.157  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.400   1.215   2.660  1.00  0.00           H  
HETATM   92  H36 UNL     1      -5.504   1.827   1.458  1.00  0.00           H  
HETATM   93  H37 UNL     1      -4.117   2.601   0.717  1.00  0.00           H  
HETATM   94  H38 UNL     1      -5.544   1.769  -0.952  1.00  0.00           H  
HETATM   95  H39 UNL     1      -7.230   1.231  -1.216  1.00  0.00           H  
HETATM   96  H40 UNL     1      -8.756   0.825  -2.314  1.00  0.00           H  
HETATM   97  H41 UNL     1     -10.671   0.236  -4.045  1.00  0.00           H  
HETATM   98  H42 UNL     1     -10.160  -1.715  -1.453  1.00  0.00           H  
HETATM   99  H43 UNL     1     -11.075   0.777  -0.621  1.00  0.00           H  
HETATM  100  H44 UNL     1      -8.939  -1.723   0.494  1.00  0.00           H  
HETATM  101  H45 UNL     1     -10.492  -0.938   1.775  1.00  0.00           H  
HETATM  102  H46 UNL     1      -8.659   1.277   0.510  1.00  0.00           H  
HETATM  103  H47 UNL     1      -7.542   0.798   2.197  1.00  0.00           H  
HETATM  104  H48 UNL     1      -3.075   2.223  -2.113  1.00  0.00           H  
HETATM  105  H49 UNL     1      -4.688   1.654  -2.696  1.00  0.00           H  
HETATM  106  H50 UNL     1      -3.236   0.792  -3.262  1.00  0.00           H  
HETATM  107  H51 UNL     1      -4.712  -1.648  -1.195  1.00  0.00           H  
HETATM  108  H52 UNL     1      -4.715  -0.792  -2.718  1.00  0.00           H  
HETATM  109  H53 UNL     1      -3.150  -1.357  -2.170  1.00  0.00           H  
HETATM  110  H54 UNL     1      -2.604   1.686  -0.274  1.00  0.00           H  
HETATM  111  H55 UNL     1      -1.465   0.791  -2.158  1.00  0.00           H  
HETATM  112  H56 UNL     1      -1.168  -0.768  -1.396  1.00  0.00           H  
HETATM  113  H57 UNL     1       0.072   1.927  -0.960  1.00  0.00           H  
HETATM  114  H58 UNL     1       0.710   0.306  -0.584  1.00  0.00           H  
HETATM  115  H59 UNL     1      -1.898   2.786   1.697  1.00  0.00           H  
HETATM  116  H60 UNL     1      -0.883   3.208   0.195  1.00  0.00           H  
HETATM  117  H61 UNL     1      -0.264   3.346   1.822  1.00  0.00           H  
HETATM  118  H62 UNL     1       3.304   0.464   2.676  1.00  0.00           H  
HETATM  119  H63 UNL     1       3.251  -1.806   2.758  1.00  0.00           H  
HETATM  120  H64 UNL     1       2.916  -2.145  -0.127  1.00  0.00           H  
HETATM  121  H65 UNL     1       3.268  -3.355   1.122  1.00  0.00           H  
HETATM  122  H66 UNL     1       4.589  -2.578   0.222  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   55   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   20   54
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   65
CONECT   10   11
CONECT   11   12   14   66
CONECT   12   13   67   68
CONECT   13   69
CONECT   14   15   16   70
CONECT   15   71
CONECT   16   17   18   72
CONECT   17   73
CONECT   18   19   74
CONECT   19   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   24   52
CONECT   23   80   81   82
CONECT   24   25   25   54
CONECT   25   26   83
CONECT   26   27   84   85
CONECT   27   28   52   86
CONECT   28   29   30   49
CONECT   29   87   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   46   94
CONECT   33   34
CONECT   34   35   44   95
CONECT   35   36
CONECT   36   37   40   96
CONECT   37   38   38   39
CONECT   39   97
CONECT   40   41   42   98
CONECT   41   99
CONECT   42   43   44  100
CONECT   43  101
CONECT   44   45  102
CONECT   45  103
CONECT   46   47   48   49
CONECT   47  104  105  106
CONECT   48  107  108  109
CONECT   49   50  110
CONECT   50   51  111  112
CONECT   51   52  113  114
CONECT   52   53
CONECT   53  115  116  117
CONECT   54   55  118
CONECT   55   56  119
CONECT   56  120  121  122
END

HMDB0039543
     RDKit          3D
Cynarasaponin C
122128  0  0  0  0  0  0  0  0999 V2000
    5.5363   -1.9977    3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -1.2185    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    0.2037    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    1.1466    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    0.8366    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.2378   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    0.1598   -1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -0.2653   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.8125   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.1702   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.1205   -2.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    1.3867   -2.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863    2.5087   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3818   -1.0219   -3.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   -1.4542   -2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097   -2.1856   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -3.3588   -3.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -2.0722   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -2.2398   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    2.1375    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.4259    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    1.2963    1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    1.5592    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.0031    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -1.0808    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.1191    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    0.2132    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.0054    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.4880    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    0.6917    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507    1.6190    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    0.9566   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -0.0443   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640    0.2283   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -0.7174   -1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561   -0.2958   -2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0143   -0.9113   -3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -1.6995   -4.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1766   -0.6286   -4.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8240   -0.6656   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9637    0.1210   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -0.7104    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3471   -0.2880    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676    0.2642    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479   -0.0010    1.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    0.3830   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.3457   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -0.9462   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    0.5576   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.2956   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.9601   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    1.2874    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    2.6827    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -0.0476    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.3807    1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -2.3554    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -3.0671    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -1.6050    3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172   -1.8788    4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -1.6790    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    0.4785    3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    0.2655    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.2239    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    2.1593    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -0.8375   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -0.0497   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3925    1.2785   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255    1.5037   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    3.1680   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270   -0.7327   -4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2475   -1.6505   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -2.1615   -4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647   -4.0770   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -2.9276   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063   -2.7552   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.9556    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    2.2169   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    3.1375    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    3.0225    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    2.0495    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    2.2288    3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.6300    3.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -2.1006    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -1.7336    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7348   -2.0101    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4967   -0.0486    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    1.2148    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042    1.8265    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    2.6013    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445    1.7687   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300    1.2308   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7563    0.8248   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6714    0.2359   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600   -1.7149   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0754    0.7770   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9389   -1.7233    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4922   -0.9382    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6587    1.2765    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418    0.7978    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    2.2227   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    1.6544   -2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    0.7920   -3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120   -1.6475   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -0.7924   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -1.3566   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.6862   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    0.7911   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.7681   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    1.9268   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.3055   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    2.7861    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    3.2079    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    3.3458    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    0.4638    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -1.8063    2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -2.1446   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -3.3554    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -2.5779    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[4,4,6a,6b,11,12,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₂H₆₆O₁₄

Average Molecular Weight

794.965

Monoisotopic Molecular Weight

794.44525682

IUPAC Name

6-{[4,4,6a,6b,11,12,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[4,4,6a,6b,11,12,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

117804-09-8

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H66O14/c1-19-10-15-42(37(52)56-35-31(48)28(45)27(44)22(18-43)53-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)54-36-32(49)29(46)30(47)33(55-36)34(50)51/h8,19-20,22-33,35-36,43-49H,9-18H2,1-7H3,(H,50,51)

InChI Key

HLVIRJDEEXUEKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039543)
Cell membrane (HMDB: HMDB0039543)

Cellular substructure

Extracellular (HMDB: HMDB0039543)
Membrane (HMDB: HMDB0039543)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039543)

Source

Endogenous

Endogenous (HMDB: HMDB0039543)

Plant

Plant (HMDB: HMDB0039543)

Animal

Animal (HMDB: HMDB0039543)

Exogenous

Food

Food (HMDB: HMDB0039543)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039543)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039543)

Cellular process

Cell signaling (HMDB: HMDB0039543)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039543)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039543)

Nutrient

Nutrient (HMDB: HMDB0039543)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039543)

Emulsifier (HMDB: HMDB0039543)

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	0.74 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.059 g/L	ALOGPS
logP	3.04	ALOGPS
logP	2.86	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	198.41 m³·mol⁻¹	ChemAxon
Polarizability	85.49 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	302.196	30932474
DeepCCS	[M+Na]+	276.468	30932474
AllCCS	[M+H]+	275.3	32859911
AllCCS	[M+H-H2O]+	275.2	32859911
AllCCS	[M+NH4]+	275.4	32859911
AllCCS	[M+Na]+	275.4	32859911
AllCCS	[M-H]-	237.2	32859911
AllCCS	[M+Na-2H]-	242.7	32859911
AllCCS	[M+HCOO]-	248.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cynarasaponin C	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O	3687.6	Standard polar	33892256
Cynarasaponin C	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O	5231.2	Standard non polar	33892256
Cynarasaponin C	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O	6121.0	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 - Cynarasaponin C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarasaponin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarasaponin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarasaponin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarasaponin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarasaponin C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarasaponin C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarasaponin C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 10V, Positive-QTOF	splash10-016r-0300419300-76886206d8754d2ee37f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 20V, Positive-QTOF	splash10-0pvr-0300916000-68eae8aff2e7c0600ad8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 40V, Positive-QTOF	splash10-0a4i-1200901100-858211c04c07118c3a76	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 10V, Negative-QTOF	splash10-02c7-1400359800-ae041a706e8191d2aeda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 20V, Negative-QTOF	splash10-0409-3900577400-d14615307396a9549e45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 40V, Negative-QTOF	splash10-02td-9500734000-2950f0cc55cadd0f94b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 10V, Positive-QTOF	splash10-0f7t-0001738900-6e28402651edbda0b9c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 20V, Positive-QTOF	splash10-0f7d-0402901300-b75e6b2543309d1869a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 40V, Positive-QTOF	splash10-0fnj-1914700000-ae547635e9b948ce82a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 10V, Negative-QTOF	splash10-0006-0100005900-84c8ecb5c8459a35b134	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 20V, Negative-QTOF	splash10-0a5c-5300016900-d3b8548faac024687d5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarasaponin C 40V, Negative-QTOF	splash10-0bti-9000036100-fb11b30cbf2f07564bbb	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019162

KNApSAcK ID

C00049565

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

131752672

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878261

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 Cynarasaponin C (HMDB0039543)

MOL for HMDB0039543 (Cynarasaponin C)

3D MOL for HMDB0039543 (Cynarasaponin C)

3D SDF for HMDB0039543 (Cynarasaponin C)

3D-SDF for HMDB0039543 (Cynarasaponin C)

PDB for HMDB0039543 (Cynarasaponin C)

3D PDB for HMDB0039543 (Cynarasaponin C)

SMILES for HMDB0039543 (Cynarasaponin C)

INCHI for HMDB0039543 (Cynarasaponin C)

Structure for HMDB0039543 (Cynarasaponin C)

3D Structure for HMDB0039543 (Cynarasaponin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra