NP-MRD: Showing NP-Card for Succulentoside C (NP0079635)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 00:38:34 UTC

Updated at

2022-04-29 00:38:34 UTC

NP-MRD ID

NP0079635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Succulentoside C

Description

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1R,2R,4S,5S,6S,9S,10R,13R,14R,17S,19R,20S)-4-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-20-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,10,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Succulentoside C is found in Polycarpon succulentum. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1R,2R,4S,5S,6S,9S,10R,13R,14R,17S,19R,20S)-4-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-20-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,10,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202382D          

 81 90  0  0  1  0            999 V2000
    4.9477    7.4936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1227    7.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6994    6.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    6.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    6.0649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3492    6.7730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1741    6.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    5.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0793    4.6486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6777    5.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    3.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    3.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3058    3.9154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1307    3.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.2705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9571   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -1.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6069   -0.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1836   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5851    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8334   -0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.2203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0599    0.5003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6365    1.2084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8116    1.1959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3883    1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    0.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065   -0.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -1.6617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6800   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -3.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8768   -3.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4535   -2.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6286   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   -3.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    8.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    8.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  6  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 31  1  6  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  6  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  1  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  1  0  0  0
 59 62  1  6  0  0  0
 58 63  1  1  0  0  0
 57 64  1  6  0  0  0
 64 65  1  0  0  0  0
 52 66  1  6  0  0  0
 67 66  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  6  0  0  0
 71 74  1  1  0  0  0
 70 75  1  6  0  0  0
 51 76  1  6  0  0  0
 37 77  1  1  0  0  0
 35 78  1  6  0  0  0
 20 79  1  1  0  0  0
  2 80  1  1  0  0  0
  1 81  1  6  0  0  0
M  END

     RDKit          3D

175184  0  0  0  0  0  0  0  0999 V2000
    9.0200   -2.9897   -2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -3.3007   -1.9730 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5746   -4.2580   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -3.9789   -3.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -2.0027   -1.8044 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9945   -1.3660   -3.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -0.3602   -3.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091   -1.2334   -2.5791 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3782   -2.0999   -1.5714 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0689   -1.8370   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0749   -1.1510    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -1.7397    1.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0593   -0.9983    2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -1.5515    3.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.2270    4.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2809   -0.0437    4.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6436   -1.0446    2.6773 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3098    0.2572    2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802    0.9913    2.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4892    2.0660    2.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414    2.8162    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    3.4423    1.4230 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0942    4.4706    1.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279    2.3892    0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1541    1.6668    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4846    1.4703    0.6138 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6462    2.2383    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652   -2.0231    1.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2047   -3.2959    2.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -1.0620    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -1.0395   -1.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4825   -2.4712   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -0.4411   -2.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9277    0.9954   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -0.4171   -3.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.3405   -3.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.0322   -1.6784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5409    0.8037   -1.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3042    2.2161   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    0.7122   -2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.2787   -2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.7023   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5091    1.6108   -0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    1.2699   -1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2709    2.3052   -2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    3.5262   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990    3.6585   -0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6651    3.5112    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5800    2.4700   -0.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5952    2.6853    0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7898    2.8897    0.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2165    4.2303    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2334    4.5115   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4787    3.7136   -0.4360 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9016    3.1698   -1.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2244    2.6734    0.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2305    3.2672    1.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8991    1.9512    0.4298 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9720    0.9506   -0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236    1.2608    0.0523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5094    0.1171    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871   -0.8153    1.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9217   -2.0515    0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915   -2.9242    1.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9824   -4.1921    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9938   -4.8008   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116   -3.2911    2.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0039   -4.0316    3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2538   -2.0923    2.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5679   -2.4554    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3598   -0.9761    1.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6136    0.2405    2.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.3452   -0.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8859    1.4146    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -0.8937    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -0.0241   -0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5043   -0.4204    0.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2280   -1.4394    1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.1389    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -0.2692   -0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9910    0.8273    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5644   -3.9535   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -2.6915   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686   -2.2192   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760   -4.0760   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928   -4.2225   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160   -5.3278   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7352   -4.6473   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638   -1.3040   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223   -2.1016   -3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.7984   -3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937    0.3801   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -0.0076   -4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.8805   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -3.2054   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -2.7916    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462   -2.7159    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -2.6332    4.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -1.0641    4.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589   -2.0614    4.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406    0.1232    4.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568   -1.1715    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688    0.3234    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3990    3.6726    3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452    2.2248    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    3.8617    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249    4.2343    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826    2.9544   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550    2.1230    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682    0.6149   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6972    2.4277   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717   -2.0658    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -3.8792    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    0.0173    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -1.3937    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -2.7745   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -2.6428   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -3.1811   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.2457   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    1.7273   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.1988   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.1374   -4.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -1.4059   -3.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    1.4425   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    0.0224   -3.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -1.0402   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    2.4436   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    2.6708   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    2.9111   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    1.4201   -3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.3233   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    1.0835   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    2.3711   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -0.1493   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9836    0.3429   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1449    4.3357   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    3.4641   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1185    4.6181   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    4.1097    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848    2.4478   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5815    2.7970   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8810    4.4224   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4661    5.5863   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2854    4.4242   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7377    3.7958   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0089    1.8925    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3101    3.4257    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6646    1.4415    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0184    1.3344   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    1.2621    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335   -0.4562    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -2.4298    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246   -4.8903    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840   -4.0034    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6966   -5.0779   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3424   -3.9576    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5769   -4.1126    4.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7418   -1.7238    3.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1736   -2.4421    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2796   -1.1525    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4844    0.1289    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    2.4015    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    1.5010    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    1.2142    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -1.8307    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -0.8444    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -0.8961    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -1.0285   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    0.3463    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -1.9281    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -2.1012    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -1.2756    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.3402    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    1.3975    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    1.5417    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 42 73  1  0
 73 74  1  1
 73 75  1  0
 73 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
  9  5  1  0
 80 31  1  0
 28 12  1  0
 33  8  1  0
 80 37  1  0
 26 19  1  0
 76 38  1  0
 60 44  1  0
 71 62  1  0
 58 51  1  0
  1 82  1  0
  1 83  1  0
  1 84  1  0
  3 85  1  0
  3 86  1  0
  3 87  1  0
  4 88  1  0
  5 89  1  1
  6 90  1  0
  6 91  1  0
  7 92  1  0
  7 93  1  0
  8 94  1  6
  9 95  1  6
 10 96  1  1
 30114  1  0
 30115  1  0
 32116  1  0
 32117  1  0
 32118  1  0
 34119  1  0
 34120  1  0
 34121  1  0
 35122  1  0
 35123  1  0
 36124  1  0
 36125  1  0
 37126  1  6
 39127  1  0
 39128  1  0
 39129  1  0
 40130  1  0
 40131  1  0
 41132  1  0
 41133  1  0
 42134  1  6
 44135  1  6
 46136  1  0
 46137  1  0
 47138  1  6
 48139  1  0
 49140  1  6
 51141  1  6
 53142  1  0
 53143  1  0
 54144  1  1
 55145  1  0
 56146  1  1
 57147  1  0
 58148  1  1
 59149  1  0
 60150  1  1
 62151  1  1
 64152  1  1
 65153  1  0
 65154  1  0
 66155  1  0
 67156  1  6
 68157  1  0
 69158  1  1
 70159  1  0
 71160  1  6
 72161  1  0
 74162  1  0
 74163  1  0
 74164  1  0
 75165  1  0
 75166  1  0
 75167  1  0
 76168  1  6
 77169  1  1
 78170  1  0
 79171  1  0
 79172  1  0
 81173  1  0
 81174  1  0
 81175  1  0
 12 97  1  1
 14 98  1  0
 14 99  1  0
 15100  1  1
 16101  1  0
 17102  1  1
 19103  1  1
 21104  1  0
 21105  1  0
 22106  1  1
 23107  1  0
 24108  1  6
 25109  1  0
 26110  1  6
 27111  1  0
 28112  1  6
 29113  1  0
M  END


  Mrv1652304292202382D          

 81 90  0  0  1  0            999 V2000
    4.9477    7.4936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1227    7.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6994    6.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    6.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    6.0649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3492    6.7730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1741    6.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    5.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0793    4.6486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6777    5.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    3.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    3.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3058    3.9154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1307    3.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.2705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9571   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -1.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6069   -0.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1836   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5851    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8334   -0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.2203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0599    0.5003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6365    1.2084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8116    1.1959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3883    1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    0.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065   -0.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -1.6617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6800   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -3.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8768   -3.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4535   -2.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6286   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   -3.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    8.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    8.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  6  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 31  1  6  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  6  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  1  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  1  0  0  0
 59 62  1  6  0  0  0
 58 63  1  1  0  0  0
 57 64  1  6  0  0  0
 64 65  1  0  0  0  0
 52 66  1  6  0  0  0
 67 66  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  6  0  0  0
 71 74  1  1  0  0  0
 70 75  1  6  0  0  0
 51 76  1  6  0  0  0
 37 77  1  1  0  0  0
 35 78  1  6  0  0  0
 20 79  1  1  0  0  0
  2 80  1  1  0  0  0
  1 81  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0079635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1CC[C@H]2[C@@H]1[C@H](C[C@]1(C)[C@]2(C)CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C)O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H94O25/c1-51(2)32(78-50-44(81-49-40(69)37(66)36(65)30(17-57)77-49)43(28(62)21-75-50)80-47-39(68)35(64)26(60)19-73-47)12-13-53(5)31-11-14-54(6)23-10-9-22(52(3,4)71)33(23)29(16-56(54,8)55(31,7)15-24(58)45(51)53)76-48-41(70)42(27(61)20-74-48)79-46-38(67)34(63)25(59)18-72-46/h22-50,57-71H,9-21H2,1-8H3/t22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50-,53+,54+,55+,56+/m0/s1

> <INCHI_KEY>
YWPRMORGJPMPRS-FQMRCBTKSA-N

> <FORMULA>
C56H94O25

> <MOLECULAR_WEIGHT>
1167.343

> <EXACT_MASS>
1166.608418527

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.8160964785609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1R,2R,4S,5S,6S,9S,10R,13R,14R,17S,19R,20S)-4-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-20-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.5478367173333356

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.09411151244181

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67910659246408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760328

> <JCHEM_POLAR_SURFACE_AREA>
395.75000000000006

> <JCHEM_REFRACTIVITY>
274.2914

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1R,2R,4S,5S,6S,9S,10R,13R,14R,17S,19R,20S)-4-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-20-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.236  13.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.696  14.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.906  12.690   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.655  11.345   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.195  11.321   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.985  12.643   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.525  12.619   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.945   9.976   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.154   8.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.615   8.677   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.865  10.023   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.824   7.356   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.574   6.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.114   5.987   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.904   7.309   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.444   7.285   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.864   4.642   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.484   2.645   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.497   1.485   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.471   3.805   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.644   3.658   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.243  -0.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.709   2.951   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.554   3.655   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.536  -0.505   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.787  -1.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.577  -3.172   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.117  -3.149   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.866  -1.803   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.076  -0.482   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.826   0.864   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.365   0.887   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.156  -0.435   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.695  -0.411   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.445   0.934   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.655   2.256   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.115   2.232   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.325   3.554   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.405   3.601   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.985   0.957   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -9.486  -1.733   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -11.025  -1.710   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.406  -1.780   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.196  -3.102   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.736  -3.078   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -9.526  -4.400   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.777  -5.745   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.237  -5.769   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.447  -4.447   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.907  -4.470   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -6.487  -7.114   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -9.567  -7.067   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -3.979  -4.682   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.164   4.759   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.928   3.550   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       6.946  15.357   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.026  15.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   81                                                  
CONECT    2    1    3   80                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   35   79                                             
CONECT   21   20   22   31   32                                             
CONECT   22   21   23   26                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   24   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   21                                                            
CONECT   32   21   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   20   36   78                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   77                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   34   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   38   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   76                                                  
CONECT   52   51   53   66                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57   65                                                       
CONECT   65   64                                                            
CONECT   66   52   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   74                                                  
CONECT   72   71   67   73                                                  
CONECT   73   72                                                            
CONECT   74   71                                                            
CONECT   75   70                                                            
CONECT   76   51                                                            
CONECT   77   37                                                            
CONECT   78   35                                                            
CONECT   79   20                                                            
CONECT   80    2                                                            
CONECT   81    1                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₄O₂₅

Average Mass

1167.3430 Da

Monoisotopic Mass

1166.60842 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@H]2[C@@H]1[C@H](C[C@]1(C)[C@]2(C)CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C)O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C56H94O25/c1-51(2)32(78-50-44(81-49-40(69)37(66)36(65)30(17-57)77-49)43(28(62)21-75-50)80-47-39(68)35(64)26(60)19-73-47)12-13-53(5)31-11-14-54(6)23-10-9-22(52(3,4)71)33(23)29(16-56(54,8)55(31,7)15-24(58)45(51)53)76-48-41(70)42(27(61)20-74-48)79-46-38(67)34(63)25(59)18-72-46/h22-50,57-71H,9-21H2,1-8H3/t22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50-,53+,54+,55+,56+/m0/s1

InChI Key

YWPRMORGJPMPRS-FQMRCBTKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Polycarpon succulentum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
20-hydroxysteroid
Hydroxysteroid
2-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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
logP	-0.78	ALOGPS
logP	-2.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	395.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	274.29 m³·mol⁻¹	ChemAxon
Polarizability	123.82 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

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

163063477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Succulentoside C (NP0079635)

MOL for NP0079635 (Succulentoside C)

3D MOL for NP0079635 (Succulentoside C)

3D SDF for NP0079635 (Succulentoside C)

3D-SDF for NP0079635 (Succulentoside C)

PDB for NP0079635 (Succulentoside C)

3D PDB for NP0079635 (Succulentoside C)

SMILES for NP0079635 (Succulentoside C)

INCHI for NP0079635 (Succulentoside C)

Structure for NP0079635 (Succulentoside C)

3D Structure for NP0079635 (Succulentoside C)