NP-MRD: Showing NP-Card for 3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one (NP0010127)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:45:09 UTC

Updated at

2021-07-15 17:05:13 UTC

NP-MRD ID

NP0010127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one

Provided By

NPAtlas

Description

3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one is found in Ganoderma applanatum. Based on a literature review very few articles have been published on (2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,10,11-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

 80 83  0  0  0  0            999 V2000
   -6.3839    2.4486   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    1.6885    0.7681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9092    2.1563    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624    0.1973    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4577   -0.2446   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -0.1175   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.8908    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2517   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9562   -0.6398   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.7641    0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6671   -1.4685    1.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2141   -1.8778    1.7603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5378   -0.9602    0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3585    0.3491    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.2697    0.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0901   -2.6720    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.6939    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.1556    2.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.3158    1.8968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8535   -0.0953    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.8102    0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8817    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.3614    0.5263 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6268    2.1557   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0168    2.2862   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.5941   -1.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5099    0.1775   -1.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9808   -0.2635   -0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8723   -1.4200   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -0.8662   -0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7181   -0.0655   -1.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3039    0.1415   -1.1961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2903   -1.0382   -0.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1215   -2.3244   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    2.2331   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    2.1305   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    3.5290   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.9240    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    3.1414    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.4728    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    2.2714    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682   -0.3004    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    0.4308    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162   -1.2573    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -0.1623   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    0.3005   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.3267    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -2.3794   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.4460   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.0610   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.9236   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    0.3344    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.3594    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.7255    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.9478    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -1.7093    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.6025    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -3.1233    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.1943    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.8534    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    2.4569    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    0.5969    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    2.0564    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    3.2020   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9276   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    2.3021   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    1.6962   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -0.4528   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -0.0039   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488   -1.2159   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -2.2681   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -1.7620    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.8245   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.4456   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9572   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.4051   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    1.0172   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -3.1536   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -2.1324   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -2.7244   -1.6040 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 10  1  0  0  0  0
 33 13  1  0  0  0  0
 30 15  1  0  0  0  0
 28 21  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  1  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 19 59  1  1  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  6  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.3839    2.4486   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    1.6885    0.7681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9092    2.1563    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624    0.1973    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4577   -0.2446   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -0.1175   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.8908    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2517   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9562   -0.6398   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.7641    0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6671   -1.4685    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.8778    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.9602    0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3585    0.3491    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.2697    0.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0901   -2.6720    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.6939    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.1556    2.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.3158    1.8968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8535   -0.0953    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.8102    0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8817    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.3614    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    2.1557   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0168    2.2862   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.5941   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.1775   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.2635   -0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8723   -1.4200   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -0.8662   -0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7181   -0.0655   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.1415   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.0382   -0.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1215   -2.3244   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    2.2331   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    2.1305   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    3.5290   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.9240    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    3.1414    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.4728    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    2.2714    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682   -0.3004    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    0.4308    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162   -1.2573    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -0.1623   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    0.3005   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.3267    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -2.3794   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.4460   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.0610   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.9236   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    0.3344    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.3594    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.7255    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.9478    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -1.7093    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.6025    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -3.1233    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.1943    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.8534    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    2.4569    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    0.5969    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    2.0564    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    3.2020   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9276   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    2.3021   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    1.6962   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -0.4528   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -0.0039   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488   -1.2159   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -2.2681   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -1.7620    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.8245   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.4456   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9572   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.4051   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    1.0172   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -3.1536   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -2.1324   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -2.7244   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 10  1  0
 33 13  1  0
 30 15  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  1
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  0
 16 58  1  0
 19 59  1  1
 20 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END


  Mrv1652307012121313D          

 80 83  0  0  0  0            999 V2000
   -6.3839    2.4486   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    1.6885    0.7681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9092    2.1563    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624    0.1973    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4577   -0.2446   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -0.1175   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.8908    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2517   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9562   -0.6398   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.7641    0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6671   -1.4685    1.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2141   -1.8778    1.7603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5378   -0.9602    0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3585    0.3491    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.2697    0.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0901   -2.6720    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.6939    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.1556    2.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.3158    1.8968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8535   -0.0953    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.8102    0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8817    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.3614    0.5263 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6268    2.1557   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0168    2.2862   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.5941   -1.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5099    0.1775   -1.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9808   -0.2635   -0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8723   -1.4200   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -0.8662   -0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7181   -0.0655   -1.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3039    0.1415   -1.1961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2903   -1.0382   -0.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1215   -2.3244   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    2.2331   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    2.1305   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    3.5290   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.9240    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    3.1414    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.4728    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    2.2714    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682   -0.3004    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    0.4308    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162   -1.2573    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -0.1623   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    0.3005   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.3267    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -2.3794   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.4460   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.0610   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.9236   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    0.3344    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.3594    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.7255    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.9478    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -1.7093    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.6025    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -3.1233    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.1943    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.8534    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    2.4569    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    0.5969    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    2.0564    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    3.2020   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9276   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    2.3021   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    1.6962   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -0.4528   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -0.0039   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488   -1.2159   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -2.2681   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -1.7620    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.8245   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.4456   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9572   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.4051   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    1.0172   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -3.1536   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -2.1324   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -2.7244   -1.6040 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 10  1  0  0  0  0
 33 13  1  0  0  0  0
 30 15  1  0  0  0  0
 28 21  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  1  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 19 59  1  1  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  6  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(O[H])[C@]3(O[H])C(=O)[C@@]([H])(O[H])[C@@]2(O[H])C1([H])[H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O6/c1-16(2)17(3)7-8-18(4)20-10-14-27(33)24(20,5)13-11-21-25(6)12-9-19(29)15-26(25,32)22(30)23(31)28(21,27)34/h7-8,16-22,29-30,32-34H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,22+,24+,25+,26-,27-,28+/m0/s1

> <INCHI_KEY>
XVBWIRYDRDXAIY-SKHDNZKESA-N

> <FORMULA>
C28H46O6

> <MOLECULAR_WEIGHT>
478.67

> <EXACT_MASS>
478.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.335103280732916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,10,11-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-9-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.0561069386666677

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358719677892086

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323912145195742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728378230667282

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
131.4648

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,10,11-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.3839    2.4486   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    1.6885    0.7681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9092    2.1563    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624    0.1973    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4577   -0.2446   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -0.1175   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.8908    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2517   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9562   -0.6398   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.7641    0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6671   -1.4685    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.8778    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.9602    0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3585    0.3491    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.2697    0.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0901   -2.6720    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.6939    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.1556    2.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.3158    1.8968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8535   -0.0953    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.8102    0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8817    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.3614    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    2.1557   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0168    2.2862   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.5941   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.1775   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.2635   -0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8723   -1.4200   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -0.8662   -0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7181   -0.0655   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.1415   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.0382   -0.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1215   -2.3244   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    2.2331   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    2.1305   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    3.5290   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.9240    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    3.1414    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.4728    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    2.2714    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682   -0.3004    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    0.4308    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162   -1.2573    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -0.1623   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    0.3005   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.3267    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -2.3794   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.4460   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.0610   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.9236   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    0.3344    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.3594    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.7255    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.9478    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -1.7093    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.6025    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -3.1233    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.1943    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.8534    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    2.4569    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    0.5969    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    2.0564    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    3.2020   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9276   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    2.3021   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    1.6962   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -0.4528   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -0.0039   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488   -1.2159   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -2.2681   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -1.7620    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.8245   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.4456   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9572   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.4051   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    1.0172   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -3.1536   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -2.1324   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -2.7244   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 10  1  0
 33 13  1  0
 30 15  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  1
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  0
 16 58  1  0
 19 59  1  1
 20 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.384   2.449  -0.542  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.193   1.688   0.768  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.909   2.156   1.372  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.162   0.197   0.497  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.458  -0.245  -0.140  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.985  -0.118  -0.317  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.036  -0.891   0.134  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.798  -1.252  -0.659  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.956  -0.640  -2.009  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.638  -0.764   0.124  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.667  -1.468   1.481  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.214  -1.878   1.760  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.538  -0.960   0.874  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.359   0.349   1.350  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.984  -1.270   0.667  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.090  -2.672   0.886  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.663  -0.694   1.877  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.271  -1.156   2.957  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.697   0.316   1.897  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.854  -0.095   2.600  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.047   0.810   0.530  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.211   1.882   0.238  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.465   1.361   0.526  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.627   2.156  -0.726  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.017   2.286  -0.956  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.926   1.594  -1.915  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.510   0.178  -1.814  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.981  -0.264  -0.493  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.872  -1.420  -0.035  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.567  -0.866  -0.621  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.718  -0.066  -1.546  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.304   0.142  -1.196  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.290  -1.038  -0.418  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.122  -2.324  -1.134  0.00  0.00           C+0
HETATM   35  H   UNK     0      -5.558   2.233  -1.231  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.382   2.131  -0.925  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.406   3.529  -0.322  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.020   1.924   1.452  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.068   3.141   1.840  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.495   1.473   2.129  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.140   2.271   0.571  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.068  -0.300   1.481  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.257   0.431   0.267  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.716  -1.257   0.211  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.424  -0.162  -1.233  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.909   0.301  -1.303  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.098  -1.327   1.141  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.847  -2.379  -0.709  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.970   0.446  -1.918  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.910  -1.061  -2.445  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.168  -0.924  -2.729  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.750   0.334   0.255  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.316  -2.359   1.467  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.006  -0.726   2.227  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.061  -2.948   1.555  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.057  -1.709   2.846  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.046   0.603   1.986  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.562  -3.123   0.170  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.316   1.194   2.497  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.606  -0.853   3.208  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.151   2.457   1.052  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.233   0.597   0.615  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.617   2.056   1.397  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.284   3.202  -0.510  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.418   2.928  -0.320  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.092   2.302  -2.196  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.641   1.696  -2.787  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.374  -0.453  -2.183  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.718  -0.004  -2.586  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.949  -1.216  -0.266  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.610  -2.268  -0.734  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.681  -1.762   0.971  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.792  -1.825  -1.194  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.735  -0.446  -2.614  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.190   0.957  -1.644  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.281   0.405  -2.073  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.236   1.017  -0.491  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.260  -3.154  -0.498  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.561  -2.132  -2.014  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.052  -2.724  -1.604  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2    5    6   42                                             
CONECT    5    4   43   44   45                                             
CONECT    6    4    7   46                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   10   48                                             
CONECT    9    8   49   50   51                                             
CONECT   10    8   11   33   52                                             
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   15   33                                             
CONECT   14   13   57                                                       
CONECT   15   13   16   17   30                                             
CONECT   16   15   58                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   59                                             
CONECT   20   19   60                                                       
CONECT   21   19   22   23   28                                             
CONECT   22   21   61                                                       
CONECT   23   21   24   62   63                                             
CONECT   24   23   25   26   64                                             
CONECT   25   24   65                                                       
CONECT   26   24   27   66   67                                             
CONECT   27   26   28   68   69                                             
CONECT   28   27   29   30   21                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   15   73                                             
CONECT   31   30   32   74   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32   34   10   13                                             
CONECT   34   33   78   79   80                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -6.3839    2.4486   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    1.6885    0.7681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9092    2.1563    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624    0.1973    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4577   -0.2446   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -0.1175   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.8908    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2517   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9562   -0.6398   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.7641    0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6671   -1.4685    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.8778    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.9602    0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3585    0.3491    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.2697    0.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0901   -2.6720    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.6939    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.1556    2.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.3158    1.8968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8535   -0.0953    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.8102    0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8817    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.3614    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    2.1557   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0168    2.2862   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.5941   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.1775   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.2635   -0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8723   -1.4200   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -0.8662   -0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7181   -0.0655   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.1415   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.0382   -0.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1215   -2.3244   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    2.2331   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    2.1305   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    3.5290   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.9240    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    3.1414    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.4728    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    2.2714    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682   -0.3004    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    0.4308    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162   -1.2573    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -0.1623   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    0.3005   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.3267    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -2.3794   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.4460   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.0610   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.9236   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    0.3344    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.3594    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.7255    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.9478    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -1.7093    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.6025    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -3.1233    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.1943    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.8534    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    2.4569    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    0.5969    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    2.0564    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    3.2020   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9276   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    2.3021   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    1.6962   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -0.4528   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -0.0039   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488   -1.2159   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -2.2681   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -1.7620    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.8245   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.4456   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9572   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.4051   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    1.0172   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -3.1536   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -2.1324   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -2.7244   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 10  1  0
 33 13  1  0
 30 15  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  1
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  0
 16 58  1  0
 19 59  1  1
 20 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3b,5a,6b,8b,14a-Pentahydroxy-(22E,24R)-ergost-22-en-7-one	Generator
3Β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one	Generator

Chemical Formula

C₂₈H₄₆O₆

Average Mass

478.6700 Da

Monoisotopic Mass

478.32944 Da

IUPAC Name

(1S,2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,10,11-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-9-one

Traditional Name

(1S,2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,10,11-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-9-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@]2(O)[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)C[C@]3(O)[C@H](O)C(=O)[C@@]21O

InChI Identifier

InChI=1S/C28H46O6/c1-16(2)17(3)7-8-18(4)20-10-14-27(33)24(20,5)13-11-21-25(6)12-9-19(29)15-26(25,32)22(30)23(31)28(21,27)34/h7-8,16-22,29-30,32-34H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21?,22+,24+,25+,26-,27-,28+/m0/s1

InChI Key

XVBWIRYDRDXAIY-SKHDNZKESA-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
Ganoderma applanatum	NPAtlas	21678159

Chemical Taxonomy

Classification

Not classified

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	2.6	ALOGPS
logP	3.06	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.32	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.46 m³·mol⁻¹	ChemAxon
Polarizability	54.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018529

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588252

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one (NP0010127)

MOL for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

3D MOL for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

3D SDF for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

3D-SDF for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

PDB for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

3D PDB for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

SMILES for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

INCHI for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

Structure for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)

3D Structure for NP0010127 (3β,5α,6β,8β,14α-pentahydroxy-(22E,24R)-ergost-22-en-7-one)