NP-MRD: Showing NP-Card for gymnemic acid vi (NP0237260)

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Record Information

Version

2.0

Created at

2022-09-06 20:21:01 UTC

Updated at

2022-09-06 20:21:02 UTC

NP-MRD ID

NP0237260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gymnemic acid vi

Description

Gymnemic acid VI, also known as gymnemate VI, 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. gymnemic acid vi is found in Gymnema sylvestre. Based on a literature review very few articles have been published on Gymnemic acid VI.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222212D          

 65 71  0  0  1  0            999 V2000
   -3.4105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6257   -6.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  6  0  0  0
 37 50  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  1  1  0  0  0
 27 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  1  0  0  0
 54 55  1  0  0  0  0
 52 56  1  0  0  0  0
 23 56  1  0  0  0  0
 56 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 22 59  1  0  0  0  0
 17 59  1  0  0  0  0
 59 60  1  6  0  0  0
 61 19  1  1  0  0  0
 11 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  8 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
M  END

     RDKit          3D

139145  0  0  0  0  0  0  0  0999 V2000
   13.3805   -0.1463    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0167    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    1.1743    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0388    2.3608    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9079    1.2637    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122    2.3493    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    0.1784    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961    0.2381   -0.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6102   -0.0127   -1.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1474    1.0899   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545   -0.0837   -1.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2281   -0.5506   -3.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927   -1.8039   -3.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    1.2280   -1.9036 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0700    1.9234   -3.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    1.0947   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964    0.1326   -1.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3378    0.7734    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1597   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -2.2952   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -2.4290   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -1.1474   -1.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2061   -1.2217   -0.9782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8385   -2.1238   -1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.8488    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -1.8936    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.7021    0.3745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0218   -1.2488   -0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -0.9250    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1269   -2.1219    1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200   -1.6586    2.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7557   -2.5367    4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -2.2340    5.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -3.7544    4.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636   -1.4346    2.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9625   -0.9556    3.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3626   -0.3780    1.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6126   -0.5159    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4022    0.6203    0.9766 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5216    0.3018    1.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3853    1.3752    1.8718 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3784    1.0300    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2669    2.0908    3.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0997    1.5867    0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4681    2.9301    0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2856    1.0976   -0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5688   -0.2498   -0.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7907    1.1753   -0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3522    2.5093   -0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2885   -0.6088    0.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2087    0.3850   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.2177   -0.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0770    0.2202   -1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    1.6513   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.9097    0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.1350   -0.9192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3584    0.9074   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    1.2421   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -0.0375   -1.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0098   -0.4463   -3.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272   -1.1850   -1.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8797   -1.3725    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -0.6020    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    0.2175    2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611   -1.6095    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0498   -0.0190    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5487   -1.1564    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6384    0.6136    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3575   -0.8345    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5567    3.3157    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710    2.3967    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1804    2.4263    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227    1.2982    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1015   -0.9055   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    1.1705   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048   -0.6768   -3.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    0.1135   -3.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -2.2451   -4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    1.9031   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410    2.8583   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    2.0892   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    0.8464   -3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.9980    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    1.7532    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    0.1684    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -3.2390   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -3.3164   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -2.5724   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -1.0384   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -2.9889   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.5715   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062222212D          

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M  END
> <DATABASE_ID>
NP0237260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O18/c1-9-21(2)39(60)65-37-36(57)47(20-50)23(16-42(37,3)4)22-10-11-26-43(5)14-13-28(44(6,19-49)25(43)12-15-45(26,7)46(22,8)17-27(47)51)62-41-33(56)34(32(55)35(64-41)38(58)59)63-40-31(54)30(53)29(52)24(18-48)61-40/h9-10,23-37,40-41,48-57H,11-20H2,1-8H3,(H,58,59)/b21-9+/t23-,24+,25+,26+,27-,28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,40-,41+,43-,44-,45+,46+,47-/m0/s1

> <INCHI_KEY>
UGYGETAMGVLMQD-XDDVJGMASA-N

> <FORMULA>
C47H74O18

> <MOLECULAR_WEIGHT>
927.091

> <EXACT_MASS>
926.487515543

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.54476341436296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.45252072133333354

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.938409599785809

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3926268979247185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4344363492986147

> <JCHEM_POLAR_SURFACE_AREA>
302.82

> <JCHEM_REFRACTIVITY>
228.21900000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.366 -11.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -9.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.826  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.516  -9.804   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.746 -11.137   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.035 -12.669   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.044  -7.136   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.274  -8.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.044  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.274 -11.137   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.734 -11.137   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.584  -9.804   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.354 -11.137   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      21.354  -8.470   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      22.894  -8.470   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.354  -5.803   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.510  -5.597   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.742  -6.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   63                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14   61                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   59                                             
CONECT   18   17                                                            
CONECT   19   17   20   61                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   59                                                  
CONECT   23   22   24   25   56                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   52                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   50                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   37   29   51                                                  
CONECT   51   50                                                            
CONECT   52   27   53   54   56                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   52   23   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   22   17   60                                             
CONECT   60   59                                                            
CONECT   61   19   11   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62    8   64   65                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
Gymnemate VI	Generator

Chemical Formula

C₄₇H₇₄O₁₈

Average Mass

927.0910 Da

Monoisotopic Mass

926.48752 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

InChI Identifier

InChI=1S/C47H74O18/c1-9-21(2)39(60)65-37-36(57)47(20-50)23(16-42(37,3)4)22-10-11-26-43(5)14-13-28(44(6,19-49)25(43)12-15-45(26,7)46(22,8)17-27(47)51)62-41-33(56)34(32(55)35(64-41)38(58)59)63-40-31(54)30(53)29(52)24(18-48)61-40/h9-10,23-37,40-41,48-57H,11-20H2,1-8H3,(H,58,59)/b21-9+/t23-,24+,25+,26+,27-,28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,40-,41+,43-,44-,45+,46+,47-/m0/s1

InChI Key

UGYGETAMGVLMQD-XDDVJGMASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnema sylvestre	LOTUS Database	35616633

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
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34990522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91617894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for gymnemic acid vi (NP0237260)

MOL for NP0237260 (gymnemic acid vi)

3D MOL for NP0237260 (gymnemic acid vi)

3D SDF for NP0237260 (gymnemic acid vi)

3D-SDF for NP0237260 (gymnemic acid vi)

PDB for NP0237260 (gymnemic acid vi)

3D PDB for NP0237260 (gymnemic acid vi)

SMILES for NP0237260 (gymnemic acid vi)

INCHI for NP0237260 (gymnemic acid vi)

Structure for NP0237260 (gymnemic acid vi)

3D Structure for NP0237260 (gymnemic acid vi)