NP-MRD: Showing NP-Card for (-)-Hoodigoside Q (NP0081820)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 02:53:40 UTC

Updated at

2022-04-29 02:53:40 UTC

NP-MRD ID

NP0081820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Hoodigoside Q

Description

(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4S,6R)-6-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Hoodigoside Q is found in Hoodia gordonii . Based on a literature review very few articles have been published on (2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4S,6R)-6-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204532D          

 94103  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365   -3.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084   -4.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -4.9266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2039   -5.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8930   -6.3421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0757   -6.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5694   -5.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8803   -5.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -5.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -6.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -6.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3131   -7.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -7.6705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9895   -7.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3004   -6.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -6.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4285   -5.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -7.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -8.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -8.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -7.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -6.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211   -5.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.6747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3810   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -2.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4734   -1.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9416   -0.7535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658   -0.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0340    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143    0.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1264    1.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6582    0.4580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3779   -0.3179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9098   -0.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4704    0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0022   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749    2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628    2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9037    4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9673    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 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
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 35 42  1  6  0  0  0
 42 43  1  0  0  0  0
 28 44  1  1  0  0  0
 27 45  1  1  0  0  0
 26 46  1  6  0  0  0
  4 47  1  6  0  0  0
  3 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  6  0  0  0
 57 56  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 61 63  1  6  0  0  0
 63 64  1  0  0  0  0
 60 65  1  6  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  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
 66 71  1  0  0  0  0
 70 72  1  1  0  0  0
 69 73  1  6  0  0  0
 74 73  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 74 79  1  0  0  0  0
 79 80  1  6  0  0  0
 78 81  1  1  0  0  0
 81 82  1  0  0  0  0
 77 83  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 86 89  1  0  0  0  0
 76 90  1  1  0  0  0
 68 91  1  1  0  0  0
 91 92  1  0  0  0  0
 59 93  1  1  0  0  0
 51 94  1  6  0  0  0
M  END

     RDKit          3D

200209  0  0  0  0  0  0  0  0999 V2000
   17.7769    6.7419    2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8628    5.6869    2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2490    4.4915    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6870    4.1518    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2960    3.5090    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0764    3.8039    1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6581    2.2380    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    1.3007    0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7959    0.0643    1.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8903    0.1331    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4919   -1.1115    0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5891   -0.9660   -0.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3249   -0.6151    0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3393   -1.5505   -0.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3844   -0.8998   -1.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8429   -1.1630   -2.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592   -1.5432   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645   -0.9808    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2720   -1.6494    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.8322   -0.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4152   -1.2008   -1.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4931   -2.6102   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -2.8740   -2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.9172   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.8963   -0.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1575   -1.9068    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.1373   -0.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7070   -3.5984    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -3.4133    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.0327    0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3618   -0.9731    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -1.9236   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.8927   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    0.0776   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -0.4743   -0.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4764   -1.9065   -0.2494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5282   -2.3717    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -2.4262   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -1.1170   -0.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8512   -0.3073    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -1.5014   -1.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2686   -0.6541   -2.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9559    0.7577   -2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3021   -0.6843   -1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4804   -1.2484   -1.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3837   -0.2735   -2.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5049   -0.1166   -1.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8098    1.3334   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8427    1.8792   -0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0008    1.8771    0.5327 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2322    1.3788    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3908    1.4058    2.2776 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.6163    2.1556    2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8133    1.7107    2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0746    1.7431    0.9100 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.1001    2.6990    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9110    2.3766   -0.3533 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.8126    3.5473   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5923    3.8305    0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8125    1.2392    0.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.4253    1.7700    1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9312    0.0735    0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.2751   -0.4424    1.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4749    0.3813    0.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.0642    0.1853   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1767    1.8649    3.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5916    2.0351    4.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6891    3.2071    2.5568 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2717    4.2691    3.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9547    3.3393    1.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9294    4.0050    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3856   -0.7899   -0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3262   -0.3992    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1606   -2.2997   -0.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0522   -2.9529    0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595   -2.4534   -1.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1992   -3.4700   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -1.7274   -3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -0.8320   -2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -0.3394   -1.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3780    1.0180   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.9480   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -1.5145    1.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3004   -0.8203    1.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9378    0.6386    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3523   -1.1387    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5523   -2.0110    0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0587   -3.3052    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5317   -4.2023    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766   -0.0334   -1.4287 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5240   -0.7232   -2.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1258    0.9297   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3124    2.0299   -1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6569    2.0387   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7146    7.5885    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3216    7.1376    3.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8176    6.4269    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8139    5.9492    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0439    4.4051    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8787    3.0960    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2455    4.7818    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6688    1.7105    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8392   -0.0226    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9044   -0.8664    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155    0.8456    3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510    0.3540    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5074   -1.9827   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8558   -2.3856   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2904    0.1931   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9745   -1.4422   -3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -2.0344   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3224   -0.2696   -3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344    0.1259   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    0.2005   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -0.6931   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161   -2.4476   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971   -3.9874   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -2.5364   -3.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -1.1603   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.1053   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -2.9262   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -3.9319   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -4.7139    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -3.1516    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -4.1359   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -3.5475    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.4873    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.2411    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -1.4389    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.7506   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    0.9707   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.5314   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.1133    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -2.5725   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -1.8075    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -3.4276    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -3.1608   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710   -2.7163    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238   -0.7805    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -0.4407    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    0.7610    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   -2.5294   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -1.1230   -3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    1.5063   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361    1.1011   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1071    0.8366   -3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1269   -1.5985   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3355   -0.6332   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8244    1.8776   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8082    1.6717   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1987    1.3932    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5480    0.3357    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4319    3.2380    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6863    2.0907    3.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2191    2.1556    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3576    2.0998   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5289    3.3022   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2528    4.4484   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4153    4.7488    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5361    1.0161   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4008    1.7819    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1544   -0.7584   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6830    0.2866    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8922   -0.3583    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8322   -0.7670   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3595    1.1286    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8080    2.3002    4.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5932    3.2397    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4610    5.0463    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8857    3.8348    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0782    3.8931   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3468   -0.7551    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5368   -0.4397    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0465   -2.6643   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1992   -3.3967    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828   -2.8470   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3588   -3.9473   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -1.5343   -3.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946   -2.7716   -3.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -1.3940   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.0333   -3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    1.4611   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -2.5954   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -3.9296   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -1.1375    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.7877    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.9618    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    1.2540    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816   -1.6290    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368   -0.1585    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404   -1.9293    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2833   -3.9324    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5792   -4.4406    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497   -5.1542    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2272    0.5956   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8251   -1.3847   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0569    0.3267   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8677    2.9030   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9216    1.0590   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3170    2.1770   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  6
 80 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  2  0
 32 82  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 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
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 52 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 47 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 25 83  1  0
 83 84  1  0
 84 85  1  0
 84 20  1  0
 20 19  1  0
 19 18  1  0
 18 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 87 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
  8 92  1  0
 92 93  1  0
 93 94  1  0
 92 90  1  0
 90 91  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 20 21  1  0
 17 18  1  0
 82 27  1  0
 76 45  1  0
 90 12  1  0
 32 30  1  0
 70 50  1  0
 35 36  1  0
 64 55  1  0
 80 39  1  0
 23116  1  0
 23117  1  0
 23118  1  0
 21115  1  6
 24119  1  0
 24120  1  0
 25121  1  6
 27122  1  6
 28123  1  0
 28124  1  0
 29125  1  0
 29126  1  0
 31127  1  0
 31128  1  0
 31129  1  0
 36134  1  6
 37135  1  0
 37136  1  0
 38137  1  0
 38138  1  0
 40139  1  0
 40140  1  0
 40141  1  0
 41142  1  1
 78178  1  0
 78179  1  0
 79180  1  0
 79181  1  0
 81182  1  0
 35133  1  1
 34131  1  0
 34132  1  0
 33130  1  0
 82183  1  0
 82184  1  0
 42143  1  6
 43144  1  0
 43145  1  0
 43146  1  0
 45147  1  6
 47148  1  6
 48149  1  0
 48150  1  0
 50151  1  1
 52152  1  1
 53153  1  0
 53154  1  0
 55155  1  6
 57156  1  6
 58157  1  0
 58158  1  0
 59159  1  0
 60160  1  6
 61161  1  0
 62162  1  6
 63163  1  0
 64164  1  1
 65165  1  0
 66166  1  1
 67167  1  0
 68168  1  6
 69169  1  0
 70170  1  1
 71171  1  0
 72172  1  1
 73173  1  0
 74174  1  6
 75175  1  0
 76176  1  1
 77177  1  0
 84185  1  1
 85186  1  0
 85187  1  0
 85188  1  0
 20114  1  6
 18113  1  6
 86189  1  0
 86190  1  0
 87191  1  1
 89192  1  0
 89193  1  0
 89194  1  0
 14108  1  6
 12107  1  6
  9103  1  1
 10104  1  0
 10105  1  0
 10106  1  0
  8102  1  6
  4 99  1  0
  4100  1  0
  4101  1  0
  2 98  1  0
  1 95  1  0
  1 96  1  0
  1 97  1  0
 92197  1  1
 94198  1  0
 94199  1  0
 94200  1  0
 90195  1  6
 91196  1  0
 15109  1  1
 16110  1  0
 16111  1  0
 16112  1  0
M  END


  Mrv1652304292204532D          

 94103  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365   -3.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084   -4.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -4.9266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2039   -5.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8930   -6.3421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0757   -6.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5694   -5.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8803   -5.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -5.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -6.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -6.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3131   -7.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -7.6705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9895   -7.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3004   -6.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -6.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4285   -5.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -7.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -8.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -8.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -7.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -6.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211   -5.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.6747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3810   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -2.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4734   -1.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9416   -0.7535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658   -0.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0340    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143    0.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1264    1.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6582    0.4580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3779   -0.3179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9098   -0.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4704    0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0022   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749    2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628    2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9037    4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9673    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 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
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 35 42  1  6  0  0  0
 42 43  1  0  0  0  0
 28 44  1  1  0  0  0
 27 45  1  1  0  0  0
 26 46  1  6  0  0  0
  4 47  1  6  0  0  0
  3 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  6  0  0  0
 57 56  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 61 63  1  6  0  0  0
 63 64  1  0  0  0  0
 60 65  1  6  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  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
 66 71  1  0  0  0  0
 70 72  1  1  0  0  0
 69 73  1  6  0  0  0
 74 73  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 74 79  1  0  0  0  0
 79 80  1  6  0  0  0
 78 81  1  1  0  0  0
 81 82  1  0  0  0  0
 77 83  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 86 89  1  0  0  0  0
 76 90  1  1  0  0  0
 68 91  1  1  0  0  0
 91 92  1  0  0  0  0
 59 93  1  1  0  0  0
 51 94  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC=C3C2)[C@H](C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC)[C@H]2O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C65H106O29/c1-12-27(2)58(77)93-56-31(6)87-62(53(76)57(56)81-11)94-55-30(5)85-43(23-38(55)80-10)92-54-29(4)84-42(22-37(54)79-9)88-33-15-18-63(7)32(21-33)13-14-36-35(63)16-19-64(8)34(17-20-65(36,64)78)28(3)86-61-52(75)49(72)46(69)41(91-61)26-83-60-51(74)48(71)45(68)40(90-60)25-82-59-50(73)47(70)44(67)39(24-66)89-59/h12-13,28-31,33-57,59-62,66-76,78H,14-26H2,1-11H3/b27-12+/t28-,29+,30+,31+,33-,34+,35-,36+,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64+,65-/m0/s1

> <INCHI_KEY>
RXZCSTDUGMFQGT-RREWXUHCSA-N

> <FORMULA>
C65H106O29

> <MOLECULAR_WEIGHT>
1351.534

> <EXACT_MASS>
1350.681977393

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
200

> <JCHEM_AVERAGE_POLARIZABILITY>
144.63570016063335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4S,6R)-6-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7518205136666681

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.093355849140936

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6783784453465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486681806828454

> <JCHEM_POLAR_SURFACE_AREA>
407.51000000000016

> <JCHEM_REFRACTIVITY>
321.1465999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4S,6R)-6-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate

> <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       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.407  -1.269   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.772  -3.912   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.717  -5.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      16.349  -3.280   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      15.188  -6.133   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.137  -6.554   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.082  -7.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.502  -9.196   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.447 -10.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.867 -11.839   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.341 -12.049   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.396 -10.833   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.976  -9.407   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.871 -11.044   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.290 -12.471   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.765 -12.681   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.184 -14.108   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.659 -14.318   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.714 -13.102   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.294 -11.676   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.820 -11.465   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.400 -10.039   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.349 -10.460   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.188 -13.313   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.079 -15.745   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.553 -15.955   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.761 -13.476   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.812 -13.054   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.973 -10.201   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.505   2.629   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.207   0.406   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.630  -5.117   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -7.185  -3.126   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.178  -4.303   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.694  -4.032   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.217  -2.584   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.224  -1.407   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -7.708  -1.678   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -9.748   0.042   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -11.733  -2.313   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -12.256  -0.864   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -11.263   0.313   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -11.787   1.761   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -13.303   2.032   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -14.295   0.855   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -13.772  -0.593   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -14.765  -1.771   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -15.811   1.126   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -16.804  -0.051   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -13.826   3.481   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -12.833   4.658   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -11.317   4.387   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0     -13.356   6.106   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -12.364   7.284   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -12.887   8.732   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -14.872   6.377   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -10.794   2.939   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -10.687  -5.210   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -12.202  -4.939   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -6.716  -0.500   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   51                                                  
CONECT    3    2    4   48                                                  
CONECT    4    3    5   10   47                                             
CONECT    5    4    6    7    8                                             
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    5    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28   45                                                  
CONECT   28   27   29   44                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35   43                                                       
CONECT   43   42                                                            
CONECT   44   28                                                            
CONECT   45   27                                                            
CONECT   46   26                                                            
CONECT   47    4                                                            
CONECT   48    3   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50    2   52   94                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54   50                                                       
CONECT   56   54   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   93                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   60   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   91                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   66                                                       
CONECT   72   70                                                            
CONECT   73   69   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   90                                                  
CONECT   77   76   78   83                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   74   80                                                  
CONECT   80   79                                                            
CONECT   81   78   82                                                       
CONECT   82   81                                                            
CONECT   83   77   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   89                                                  
CONECT   87   86   88                                                       
CONECT   88   87                                                            
CONECT   89   86                                                            
CONECT   90   76                                                            
CONECT   91   68   92                                                       
CONECT   92   91                                                            
CONECT   93   59                                                            
CONECT   94   51                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  206    0
END

View in JSmol

Synonyms

Value

Source

(2R,3R,4R,5R,6S)-5-Hydroxy-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4S,6R)-6-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}ethyl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoic acid

Generator

Chemical Formula

C₆₅H₁₀₆O₂₉

Average Mass

1351.5340 Da

Monoisotopic Mass

1350.68198 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC=C3C2)[C@H](C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC)[C@H]2O)[C@@H](C)O1

InChI Identifier

InChI=1S/C65H106O29/c1-12-27(2)58(77)93-56-31(6)87-62(53(76)57(56)81-11)94-55-30(5)85-43(23-38(55)80-10)92-54-29(4)84-42(22-37(54)79-9)88-33-15-18-63(7)32(21-33)13-14-36-35(63)16-19-64(8)34(17-20-65(36,64)78)28(3)86-61-52(75)49(72)46(69)41(91-61)26-83-60-51(74)48(71)45(68)40(90-60)25-82-59-50(73)47(70)44(67)39(24-66)89-59/h12-13,28-31,33-57,59-62,66-76,78H,14-26H2,1-11H3/b27-12+/t28-,29+,30+,31+,33-,34+,35-,36+,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64+,65-/m0/s1

InChI Key

RXZCSTDUGMFQGT-RREWXUHCSA-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
Hoodia gordonii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Pregnane-skeleton
Hydroxysteroid
14-hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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
logP	1.28	ALOGPS
logP	0.75	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	407.51 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	321.15 m³·mol⁻¹	ChemAxon
Polarizability	144.64 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

162945553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Hoodigoside Q (NP0081820)

MOL for NP0081820 ((-)-Hoodigoside Q)

3D MOL for NP0081820 ((-)-Hoodigoside Q)

3D SDF for NP0081820 ((-)-Hoodigoside Q)

3D-SDF for NP0081820 ((-)-Hoodigoside Q)

PDB for NP0081820 ((-)-Hoodigoside Q)

3D PDB for NP0081820 ((-)-Hoodigoside Q)

SMILES for NP0081820 ((-)-Hoodigoside Q)

INCHI for NP0081820 ((-)-Hoodigoside Q)

Structure for NP0081820 ((-)-Hoodigoside Q)

3D Structure for NP0081820 ((-)-Hoodigoside Q)