NP-MRD: Showing NP-Card for (2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid (NP0179995)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 18:17:10 UTC

Updated at

2022-09-03 18:17:10 UTC

NP-MRD ID

NP0179995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid

Description

(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-{5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-{5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220172D          

 48 49  0  0  1  0            999 V2000
   11.8668  -12.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523  -13.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4378  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7234  -13.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7234  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0089  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2944  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8655  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365  -13.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510  -14.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8668  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8668  -14.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5812  -13.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2957  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2957  -14.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0102  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0102  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7246  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4391  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4391  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1536  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8681  -13.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5825  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2970  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0115  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2970  -12.6109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5825  -12.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0115  -12.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0115  -11.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3440  -10.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5990  -10.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4240  -10.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377   -9.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2309   -9.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5665   -9.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3870   -9.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5585  -10.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3431   -9.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8941  -10.8256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7145  -10.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4091  -11.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8440  -10.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6789  -10.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  1  0  0  0
 42 47  1  0  0  0  0
 39 47  1  0  0  0  0
 37 48  1  0  0  0  0
 34 48  1  0  0  0  0
M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
   -6.5159   -3.0109   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   -2.1597   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4187   -0.7218   -0.5545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6070    0.1171   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4529   -0.1882    0.8993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8751   -0.1499    2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759    0.5254    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7065    2.0014    0.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1059    2.6487    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0705    2.6410    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7453    2.1534   -0.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8746    2.5008   -2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9973    2.9278   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0898    2.3160   -1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0179    4.3074   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -0.3733    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    0.1331    1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -0.6162   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.3281    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    0.2150    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.5764   -0.4940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5431   -1.1192   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.5530    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.9184   -0.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2546   -2.9082    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -1.3315   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -1.3271   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -1.9167   -0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7541   -3.0790    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -0.9152   -0.8048 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7580   -0.4168    0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843   -1.6590   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.8022   -1.6657 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9261   -1.5719   -2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809   -1.8816   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4941   -0.6989   -0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6085   -1.1028    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915    0.4136   -0.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8545   -0.0412   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4084    1.1297    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    2.1850    0.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6551    3.2029   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1680    2.8699    1.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9871    3.8281    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9263    1.9349    2.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1513    1.4981    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -0.2367   -0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -2.8945   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7918   -4.1062   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050   -2.8227   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1222   -2.5485    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4362   -2.3525   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562   -0.3731   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2312    1.1838   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2876    0.1448   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7658   -1.3028    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7230   -0.2642    3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3692    0.7612    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670   -1.0787    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3025    0.0493   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4305    0.2654    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1255    2.2970   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5905    3.6403    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3432    2.0430    2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0382    2.8728    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7304    2.5206    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8919    3.7358    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9839    1.0895   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1677    1.6780   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2591    3.4061   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5169    2.6013   -2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2506    4.9071   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -1.0219   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -0.1180    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    0.3961   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -1.2209   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -2.0773   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -0.4024   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -2.4941    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.2258    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -2.4383   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -2.3451    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -3.7091    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -3.2487    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.3661    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    0.0706   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -1.7840   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.8780    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -2.3064   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -2.7480    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -3.5515    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -3.8667   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -0.1057   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    0.4763    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360   -2.0175   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775   -2.5451   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867    0.0148   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   -2.4920   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980   -0.9749   -3.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8357   -2.0264   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3666   -2.7856   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -2.1694    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960   -0.5048    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -0.9110    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095    0.6485   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8883   -0.9952    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728   -0.1760   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3286    1.5032    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5417    0.7816    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532    3.6257   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598    2.7080   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8591    3.9604   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0872    3.4593    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8383    4.1614    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    4.7289    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578    3.3085    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290    2.0271    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 15  1  0
 13 14  2  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37 48  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 47  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 48 34  1  0
 47 39  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  6
  4 55  1  0
  4 56  1  0
  5 57  1  6
  6 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  6
  9 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  1
 12 70  1  0
 12 71  1  0
 12 72  1  0
 15 73  1  0
 18 74  1  0
 20 75  1  0
 21 76  1  6
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  6
 25 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  0
 29 90  1  6
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  6
 32 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  6
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
 39106  1  6
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
 44114  1  1
 45115  1  0
 45116  1  0
 45117  1  0
 46118  1  0
M  END


  Mrv1652309032220172D          

 48 49  0  0  1  0            999 V2000
   11.8668  -12.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523  -13.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4378  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7234  -13.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7234  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0089  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2944  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8655  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365  -13.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510  -14.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8668  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8668  -14.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5812  -13.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2957  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2957  -14.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0102  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0102  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7246  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4391  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4391  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1536  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8681  -13.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5825  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2970  -13.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0115  -13.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2970  -12.6109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5825  -12.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0115  -12.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0115  -11.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3440  -10.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5990  -10.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4240  -10.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377   -9.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2309   -9.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5665   -9.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3870   -9.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5585  -10.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3431   -9.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8941  -10.8256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7145  -10.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4091  -11.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8440  -10.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6789  -10.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  1  0  0  0
 42 47  1  0  0  0  0
 39 47  1  0  0  0  0
 37 48  1  0  0  0  0
 34 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C[C@@H](C)C[C@H](C)C[C@H](C)C(O)=O)C(=O)\C=C(/O)[C@H](C)C[C@H](C)C\C=C\[C@H](C)[C@@H](O)CC1CCC(C)(O1)C1CCC(C)(O1)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H70O8/c1-11-32(22-27(4)19-26(3)21-30(7)38(45)46)36(44)24-35(43)29(6)20-25(2)13-12-14-28(5)34(42)23-33-15-17-40(10,47-33)37-16-18-39(9,48-37)31(8)41/h12,14,24-34,37,41-43H,11,13,15-23H2,1-10H3,(H,45,46)/b14-12+,35-24-/t25-,26+,27+,28+,29-,30+,31-,32+,33?,34+,37?,39?,40?/m1/s1

> <INCHI_KEY>
YHLSUHMNJIULEP-RPTXKLCMSA-N

> <FORMULA>
C40H70O8

> <MOLECULAR_WEIGHT>
678.992

> <EXACT_MASS>
678.507069214

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
77.8468186612245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-{5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid

> <JCHEM_LOGP>
8.269149423000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.78680206597346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644096616965275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8771473381942494

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
194.4248

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-{5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      22.151 -22.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.818 -23.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.818 -25.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.484 -25.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.150 -25.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.150 -23.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.817 -25.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.483 -25.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.483 -23.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.149 -25.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.816 -25.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.816 -23.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.482 -25.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.148 -25.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.482 -27.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      22.151 -25.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.151 -27.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.485 -25.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.819 -25.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.819 -27.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.152 -25.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.152 -23.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.486 -25.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.820 -25.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.820 -23.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.153 -25.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.487 -25.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.821 -25.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.154 -25.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.488 -25.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.154 -23.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      32.821 -22.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      35.488 -22.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.488 -21.230   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.242 -20.325   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.718 -18.861   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.258 -18.861   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.097 -17.329   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.764 -18.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.391 -17.134   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.922 -17.294   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.243 -18.801   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.707 -18.325   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.869 -20.208   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.400 -20.369   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      39.964 -21.454   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      38.909 -19.571   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      36.734 -20.325   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    3   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   48                                             
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   47                                             
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   39                                                       
CONECT   48   37   34                                                       
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-Ethyl-11,19-dihydroxy-20-{5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoate	Generator

Chemical Formula

C₄₀H₇₀O₈

Average Mass

678.9920 Da

Monoisotopic Mass

678.50707 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C[C@@H](C)C[C@H](C)C[C@H](C)C(O)=O)C(=O)\C=C(/O)[C@H](C)C[C@H](C)C\C=C\[C@H](C)[C@@H](O)CC1CCC(C)(O1)C1CCC(C)(O1)[C@@H](C)O

InChI Identifier

InChI=1S/C40H70O8/c1-11-32(22-27(4)19-26(3)21-30(7)38(45)46)36(44)24-35(43)29(6)20-25(2)13-12-14-28(5)34(42)23-33-15-17-40(10,47-33)37-16-18-39(9,48-37)31(8)41/h12,14,24-34,37,41-43H,11,13,15-23H2,1-10H3,(H,45,46)/b14-12+,35-24-/t25-,26+,27+,28+,29-,30+,31-,32+,33?,34+,37?,39?,40?/m1/s1

InChI Key

YHLSUHMNJIULEP-RPTXKLCMSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Hydroxyeicosapolyenoic acid
Eicosanoid
Diterpenoid
Long-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Acryloyl-group
Oxolane
Ketone
Secondary alcohol
Oxacycle
Ether
Monocarboxylic acid or derivatives
Enol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32033878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86302507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid (NP0179995)

MOL for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

3D MOL for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

3D SDF for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

3D-SDF for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

PDB for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

3D PDB for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

SMILES for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

INCHI for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

Structure for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)

3D Structure for NP0179995 ((2s,4s,6s,8s,10z,12r,14r,16e,18s,19s)-8-ethyl-11,19-dihydroxy-20-{5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolan]-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid)