NP-MRD: Showing NP-Card for Deacylgymnemic acid (NP0141172)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:14:36 UTC

Updated at

2022-06-29 22:14:36 UTC

NP-MRD ID

NP0141172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deacylgymnemic acid

Description

Deacylgymnemic acid, also known as deacylgymnemate, 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. It was first documented in 2016 (PMID: 27761064). Based on a literature review a significant number of articles have been published on Deacylgymnemic acid (PMID: 35868852) (PMID: 35868851) (PMID: 35868850) (PMID: 35868849) (PMID: 35868848) (PMID: 30158997).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200142D          

 48 53  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 18 28  1  1  0  0  0
 28 29  1  0  0  0  0
 17 30  1  6  0  0  0
 15 31  1  6  0  0  0
 10 32  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 40 46  1  6  0  0  0
 39 47  1  1  0  0  0
 38 48  1  6  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -6.9579    1.4498    2.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    0.8135    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227   -0.6752    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673    1.0247    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    0.3663    0.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9701    0.2650    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.9693    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    0.8796    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    0.1234   -0.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2536   -0.1604   -0.7264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7474   -0.1624   -2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    0.9480   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.5404    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -0.5579    0.8783 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5759    0.1176    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    0.4239    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8440    1.8278    0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    2.2357    1.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7610    3.1480    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8914    3.6213    0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    3.4672   -0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    1.1389    1.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5534    0.6948    3.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582    0.0207    0.8064 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3389    0.1287    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676    0.0208   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9069   -1.2351   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -1.7164    0.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0145   -2.8058    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -2.3029   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -3.4056   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -1.5142   -0.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5839   -2.0608    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.8875    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.0867   -0.8156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8666   -2.0082   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -0.7596   -0.8143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2762   -2.0518   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -0.2040   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    0.1633   -2.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4427   -0.8581   -2.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    0.9663   -0.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6571    2.4151   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    3.2348   -0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232    0.8902   -0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0201    1.7686   -1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557    1.3428    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3912    0.8720    0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    1.7465    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    2.2876    3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    0.6937    3.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574   -1.1216    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -1.2320    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.8568    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397    0.4109    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    2.0393    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -0.6631    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    1.7373    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.9419    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    0.3505    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    0.7797   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    0.3161   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -1.1381   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    0.5032   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    1.9305   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    1.1822   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.3968    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    0.2836    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.7217    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    0.0087    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    2.8811    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    4.1586   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    1.6066    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.1106    3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498   -0.9366    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622   -0.4862   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    0.7239   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -1.2383   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -3.7879    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -2.8821    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -2.4767    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -1.5728   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -2.7638   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -3.8038   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.2287   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -1.7382    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -3.1719    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -2.8799    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.3357    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -3.0462   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -1.7448   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -2.2692   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -2.9512   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -2.2506    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -2.1153   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    0.7876   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -0.7889   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    0.8740   -2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -0.9988   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    2.7247   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.5632   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    3.9229    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932   -0.1178   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    1.4880   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1706    2.4550    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9065    1.2098   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 14 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  6
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47  2  1  0
 42  5  1  0
 37  6  1  0
 35  9  1  0
 32 10  1  0
 26 16  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  1
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  6
 11 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  1
 16 70  1  1
 18 71  1  1
 22 73  1  1
 23 74  1  0
 24 75  1  1
 25 76  1  0
 26 77  1  6
 27 78  1  0
 21 72  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  6
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  6
 41 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 45103  1  6
 46104  1  0
 47105  1  6
 48106  1  0
M  END


  Mrv1652306302200142D          

 48 53  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 18 28  1  1  0  0  0
 28 29  1  0  0  0  0
 17 30  1  6  0  0  0
 15 31  1  6  0  0  0
 10 32  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 40 46  1  6  0  0  0
 39 47  1  1  0  0  0
 38 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C[C@@H]2C3=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O12/c1-31(2)13-18-17-7-8-20-32(3)11-10-22(47-30-25(42)23(40)24(41)26(48-30)29(45)46)33(4,15-37)19(32)9-12-34(20,5)35(17,6)14-21(39)36(18,16-38)28(44)27(31)43/h7,18-28,30,37-44H,8-16H2,1-6H3,(H,45,46)/t18-,19?,20?,21-,22?,23+,24+,25-,26+,27-,28-,30-,32+,33?,34-,35-,36+/m1/s1

> <INCHI_KEY>
NXUZSZLFZAMZLC-BNLARJOSSA-N

> <FORMULA>
C36H58O12

> <MOLECULAR_WEIGHT>
682.848

> <EXACT_MASS>
682.392827308

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.088   4.343   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   33   34                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   32                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   23   28                                             
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26   27                                             
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   18   29                                                       
CONECT   29   28                                                            
CONECT   30   17                                                            
CONECT   31   15                                                            
CONECT   32   10                                                            
CONECT   33    6                                                            
CONECT   34    6   35                                                       
CONECT   35   34                                                            
CONECT   36    5   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   48                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40                                                            
CONECT   47   39                                                            
CONECT   48   38                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
Deacylgymnemate	Generator

Chemical Formula

C₃₆H₅₈O₁₂

Average Mass

682.8480 Da

Monoisotopic Mass

682.39283 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)C[C@@H]2C3=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H58O12/c1-31(2)13-18-17-7-8-20-32(3)11-10-22(47-30-25(42)23(40)24(41)26(48-30)29(45)46)33(4,15-37)19(32)9-12-34(20,5)35(17,6)14-21(39)36(18,16-38)28(44)27(31)43/h7,18-28,30,37-44H,8-16H2,1-6H3,(H,45,46)/t18-,19?,20?,21-,22?,23+,24+,25-,26+,27-,28-,30-,32+,33?,34-,35-,36+/m1/s1

InChI Key

NXUZSZLFZAMZLC-BNLARJOSSA-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

Not Available

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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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

114651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129465

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roland D, Powell C, Lloyd A, Trubey R, Tume L, Sefton G, Huang C, Taiyari K, Strange H, Jacob N, Thomas-Jones E, Hood K, Allen D: Paediatric early warning systems: not a simple answer to a complex question. Arch Dis Child. 2022 Jul 22. pii: archdischild-2022-323951. doi: 10.1136/archdischild-2022-323951. [PubMed:35868852 ]
Liu SH, Xiao Z, Mishra SK, Mitchell JC, Smith JC, Quarles LD, Petridis L: Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to alpha-Klotho. J Chem Inf Model. 2022 Aug 8;62(15):3627-3637. doi: 10.1021/acs.jcim.2c00633. Epub 2022 Jul 22. [PubMed:35868851 ]
Manojlovich M, Krein SL: We don't talk about communication: why technology alone cannot save clinically deteriorating patients. BMJ Qual Saf. 2022 Jul 22. pii: bmjqs-2022-014798. doi: 10.1136/bmjqs-2022-014798. [PubMed:35868850 ]
Torr B, Jones C, Choi S, Allen S, Kavanaugh G, Hamill M, Garrett A, MacMahon S, Loong L, Reay A, Yuan L, Valganon Petrizan M, Monson K, Perry N, Fallowfield L, Jenkins V, Gold R, Taylor A, Gabe R, Wiggins J, Lucassen A, Manchanda R, Gandhi A, George A, Hubank M, Kemp Z, Evans DG, Bremner S, Turnbull C: A digital pathway for genetic testing in UK NHS patients with cancer: BRCA-DIRECT randomised study internal pilot. J Med Genet. 2022 Jul 22. pii: jmg-2022-108655. doi: 10.1136/jmg-2022-108655. [PubMed:35868849 ]
Cafferkey J, Serebriakoff P, de Wit K, Horner DE, Reed MJ: Pulmonary embolism diagnosis: clinical assessment at the front door. Emerg Med J. 2022 Jul 22. pii: emermed-2021-212000. doi: 10.1136/emermed-2021-212000. [PubMed:35868848 ]
Shenoy RS, Prashanth KVH, Manonmani HK: In Vitro Antidiabetic Effects of Isolated Triterpene Glycoside Fraction from Gymnema sylvestre. Evid Based Complement Alternat Med. 2018 Aug 8;2018:7154702. doi: 10.1155/2018/7154702. eCollection 2018. [PubMed:30158997 ]
Rammohan B, Samit K, Chinmoy D, Arup S, Amit K, Ratul S, Sanmoy K, Dipan A, Tuhinadri S: Human Cytochrome P450 Enzyme Modulation by Gymnema sylvestre: A Predictive Safety Evaluation by LC-MS/MS. Pharmacogn Mag. 2016 Jul;12(Suppl 4):S389-S394. doi: 10.4103/0973-1296.191441. [PubMed:27761064 ]
Panneerselvam C, Murugan K, Roni M, Aziz AT, Suresh U, Rajaganesh R, Madhiyazhagan P, Subramaniam J, Dinesh D, Nicoletti M, Higuchi A, Alarfaj AA, Munusamy MA, Kumar S, Desneux N, Benelli G: Fern-synthesized nanoparticles in the fight against malaria: LC/MS analysis of Pteridium aquilinum leaf extract and biosynthesis of silver nanoparticles with high mosquitocidal and antiplasmodial activity. Parasitol Res. 2016 Mar;115(3):997-1013. doi: 10.1007/s00436-015-4828-x. Epub 2015 Nov 27. [PubMed:26612497 ]
Toussaint M, Wijkstra PJ, McKim D, Benditt J, Winck JC, Nasilowski J, Borel JC: Building a home ventilation programme: population, equipment, delivery and cost. Thorax. 2022 Jul 22. pii: thoraxjnl-2021-218410. doi: 10.1136/thoraxjnl-2021-218410. [PubMed:35868847 ]
Furer V, Eviatar T, Freund T, Peleg H, Paran D, Levartovsky D, Kaufman I, Broyde A, Elalouf O, Polachek A, Feld J, Haddad A, Gazitt T, Elias M, Higazi N, Kharouf F, Gertel S, Pel S, Nevo S, Hagin D, Zisman D, Elkayam O: Immunogenicity induced by two and three doses of the BNT162b2 mRNA vaccine in patients with autoimmune inflammatory rheumatic diseases and immunocompetent controls: a longitudinal multicentre study. Ann Rheum Dis. 2022 Nov;81(11):1594-1602. doi: 10.1136/ard-2022-222550. Epub 2022 Jul 22. [PubMed:35868846 ]

Showing NP-Card for Deacylgymnemic acid (NP0141172)

MOL for NP0141172 (Deacylgymnemic acid)

3D MOL for NP0141172 (Deacylgymnemic acid)

3D SDF for NP0141172 (Deacylgymnemic acid)

3D-SDF for NP0141172 (Deacylgymnemic acid)

PDB for NP0141172 (Deacylgymnemic acid)

3D PDB for NP0141172 (Deacylgymnemic acid)

SMILES for NP0141172 (Deacylgymnemic acid)

INCHI for NP0141172 (Deacylgymnemic acid)

Structure for NP0141172 (Deacylgymnemic acid)

3D Structure for NP0141172 (Deacylgymnemic acid)