NP-MRD: Showing NP-Card for (2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione (NP0253854)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 17:50:50 UTC

Updated at

2022-09-07 17:50:50 UTC

NP-MRD ID

NP0253854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione

Description

(2Z,6R,8S)-6-Hydroxy-2-[(E)-1,17,21-trihydroxy-2,4-dimethyl-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-14-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on (2Z,6R,8S)-6-Hydroxy-2-[(E)-1,17,21-trihydroxy-2,4-dimethyl-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-14-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219502D          

 54 56  0  0  1  0            999 V2000
   11.2572   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -9.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124  -10.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124  -10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980  -11.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835  -10.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980  -12.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835  -12.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690  -13.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546  -13.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546  -15.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401  -13.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744  -12.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889  -12.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6033  -12.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178  -12.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0323  -12.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467  -12.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178  -11.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0323  -10.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033  -10.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6033  -10.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889  -11.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1744  -10.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9716   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4006   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4006   -9.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1150   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2013   -7.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5882   -7.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082   -7.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5603   -6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3140   -7.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0284   -6.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2277   -8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4207   -8.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8687   -8.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0402   -9.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  6  0  0  0
 52 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   -6.4263    0.0230   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.8382    0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9043    0.9507    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7368   -0.2682    2.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652   -1.2995    2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -0.8012    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -1.9095    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -1.5748    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -1.1961    3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.0244    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -0.0638    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -0.3525    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -0.6525    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.9491   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -2.3456   -1.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6637   -3.1965   -0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -2.6982   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -1.8665   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -1.9196   -2.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232   -1.1357   -3.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6174   -1.7887   -2.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    0.2802   -2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909    1.1567   -3.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694    0.6913   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    1.7483   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    1.5306   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8937    1.3719   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6319    0.3077   -0.8388 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0380    0.6577    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9557    0.7778    1.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3800    1.7542    2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    1.2797    2.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    1.3485    0.9683 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0916    1.4394    2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678    0.5034   -0.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3494    1.2662   -1.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9259   -0.4719   -0.5877 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3520   -0.9476   -1.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7394    0.2672    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8154    0.9651    0.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8618    2.3558    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9811    0.1210    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7380   -1.2272    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2031    0.3244    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8012    1.5210    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4701    2.6753    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9553    1.0444   -0.8588 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0695    2.0212   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2974    1.1377   -0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4225    0.6832   -2.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8771   -0.0455   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4476   -0.0437    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3067   -0.6942    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2032   -1.8728    0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877    0.4689   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985   -1.0048   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    0.1678   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    1.8510   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533    1.6590    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9023    1.4826    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7559   -0.7156    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143    0.1010    3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -2.1046    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9290   -1.8544    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -0.4926    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    0.0905    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -2.3215    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -2.7739    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -0.6540    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -2.3747    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.9399    3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.1963    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -0.9145    4.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -2.0556    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.0708    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    0.9704    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.3448    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.6599    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -0.1739   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.7883   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.6125   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.7749   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -3.7697   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -2.6265    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.8506   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -2.2578   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -3.0010   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.5074   -3.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -1.2502   -4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480   -1.3937   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.2291   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    0.7526   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    2.1608   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    1.3074   -4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2309   -0.3057   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    0.7009   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7753    1.8912   -4.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    2.7565   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9143    2.3161   -3.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6443    0.5819   -3.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9682   -0.4146   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1628   -0.1620    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1385    2.6848    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093    2.0103    3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276    1.0821    3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0952    2.3482    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8930    1.9816    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8462   -0.0214    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0695    0.7200   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547   -1.3116    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221   -1.6087   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8252   -0.8264    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0706    0.4932   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3423    0.9017    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3722    3.0052    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1386    2.5809   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7619    2.7947    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0875   -1.4561    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6049    0.7106   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0355    2.7471   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0242    2.5456    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2058    1.6346   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3038    0.2439   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1905   -1.0018   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3639    0.0486    0.9593 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  2 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 37 28  1  0
 53 44  1  0
 52 47  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  6
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  6
 16 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  0
 18 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  6
 21 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 24 95  1  0
 24 96  1  0
 25 97  1  0
 25 98  1  0
 26 99  1  0
 26100  1  0
 28101  1  6
 30102  1  1
 31103  1  0
 31104  1  0
 32105  1  0
 33106  1  6
 34107  1  0
 35108  1  1
 36109  1  0
 37110  1  1
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  1
 41115  1  0
 41116  1  0
 41117  1  0
 43118  1  0
 47119  1  6
 48120  1  0
 48121  1  0
 49122  1  1
 50123  1  0
 51124  1  0
 51125  1  0
M  END


  Mrv1652309072219502D          

 54 56  0  0  1  0            999 V2000
   11.2572   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -9.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124  -10.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124  -10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980  -11.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835  -10.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980  -12.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835  -12.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690  -13.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546  -13.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546  -15.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401  -13.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744  -12.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889  -12.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6033  -12.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178  -12.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0323  -12.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467  -12.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178  -11.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0323  -10.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033  -10.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6033  -10.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889  -11.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1744  -10.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9716   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4006   -8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4006   -9.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1150   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2013   -7.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5882   -7.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082   -7.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5603   -6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3140   -7.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0284   -6.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2277   -8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4207   -8.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8687   -8.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0402   -9.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  6  0  0  0
 52 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0253854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCCCCCCC\C=C\CC(O)CCCC(O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(C)C(\O)=C1/C(=O)[C@@H]2C[C@@H](O)CN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H71NO12/c1-27(23-28(2)35(47)34-36(48)32-24-31(46)25-42(32)40(34)52)17-12-9-7-5-3-4-6-8-10-13-18-29(44)20-16-21-30(45)19-14-11-15-22-53-41-39(51)38(50)37(49)33(26-43)54-41/h10,13,27-33,37-39,41,43-47,49-51H,3-9,11-12,14-26H2,1-2H3/b13-10+,35-34-/t27?,28?,29?,30?,31-,32+,33-,37-,38+,39+,41-/m1/s1

> <INCHI_KEY>
MGYSOSIDALEBDU-KOYWNODBSA-N

> <FORMULA>
C41H71NO12

> <MOLECULAR_WEIGHT>
770.014

> <EXACT_MASS>
769.49762673

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
90.8188513477083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6R,7aS)-6-hydroxy-2-[(14E)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-hexahydro-1H-pyrrolizine-1,3-dione

> <JCHEM_LOGP>
3.800258130666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.805456444886326

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.029653963955994

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8264967787422114

> <JCHEM_POLAR_SURFACE_AREA>
217.67999999999998

> <JCHEM_REFRACTIVITY>
206.53910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6R,7aS)-6-hydroxy-2-[(14E)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      21.013 -14.326   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.013 -15.866   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.680 -16.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.346 -15.866   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.012 -16.636   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.679 -15.866   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.345 -16.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.011 -15.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.678 -16.636   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.344 -15.866   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.010 -16.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.010 -18.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.677 -18.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.677 -20.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.343 -21.256   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.009 -20.486   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.343 -22.796   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.009 -23.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.009 -25.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.676 -25.876   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.342 -25.106   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.676 -27.416   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.342 -28.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.008 -27.416   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.008 -25.876   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.326 -25.106   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.326 -23.566   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.659 -22.796   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.993 -23.566   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.327 -22.796   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.660 -23.566   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.994 -22.796   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.327 -21.256   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.660 -20.486   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.993 -20.486   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.993 -18.946   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.659 -21.256   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.326 -20.486   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.347 -16.636   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.681 -15.866   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.681 -14.326   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.014 -16.636   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      25.014 -18.176   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      26.348 -15.866   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.509 -14.335   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      25.365 -13.304   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.015 -14.015   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.046 -12.870   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.453 -13.497   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      31.786 -12.727   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.292 -15.028   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      28.785 -15.348   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      27.755 -16.493   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      28.075 -17.999   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39    2   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   53                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   47   53                                                  
CONECT   53   52   44   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₁NO₁₂

Average Mass

770.0140 Da

Monoisotopic Mass

769.49763 Da

IUPAC Name

(2Z,6R,7aS)-6-hydroxy-2-[(14E)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-hexahydro-1H-pyrrolizine-1,3-dione

Traditional Name

(2Z,6R,7aS)-6-hydroxy-2-[(14E)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCC\C=C\CC(O)CCCC(O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(C)C(\O)=C1/C(=O)[C@@H]2C[C@@H](O)CN2C1=O

InChI Identifier

InChI=1S/C41H71NO12/c1-27(23-28(2)35(47)34-36(48)32-24-31(46)25-42(32)40(34)52)17-12-9-7-5-3-4-6-8-10-13-18-29(44)20-16-21-30(45)19-14-11-15-22-53-41-39(51)38(50)37(49)33(26-43)54-41/h10,13,27-33,37-39,41,43-47,49-51H,3-9,11-12,14-26H2,1-2H3/b13-10+,35-34-/t27?,28?,29?,30?,31-,32+,33-,37-,38+,39+,41-/m1/s1

InChI Key

MGYSOSIDALEBDU-KOYWNODBSA-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Pyrrolizidinone
Pyrrolizidine
N-alkylpyrrolidine
3-pyrrolidone
2-pyrrolidone
Pyrrolidone
Oxane
Monosaccharide
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Enol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.8	ChemAxon
pKa (Strongest Acidic)	5.03	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.68 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	206.54 m³·mol⁻¹	ChemAxon
Polarizability	90.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155859127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione (NP0253854)

MOL for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

3D MOL for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

3D SDF for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

3D-SDF for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

PDB for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

3D PDB for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

SMILES for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

INCHI for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

Structure for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)

3D Structure for NP0253854 ((2z,6r,7as)-6-hydroxy-2-[(14e)-1,17,21-trihydroxy-2,4-dimethyl-26-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexacos-14-en-1-ylidene]-tetrahydropyrrolizine-1,3-dione)