NP-MRD: Showing NP-Card for 5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate (NP0272647)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 19:20:41 UTC

Updated at

2022-09-08 19:20:41 UTC

NP-MRD ID

NP0272647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate

Description

5-[(6-Hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate is found in Kickxia elatine. 5-[(6-Hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505422D          

 49 52  0  0  0  0            999 V2000
    2.1947    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    5.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    5.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    6.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    1.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    2.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 49  1  0  0  0  0
M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
    8.3160    5.9585   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    4.9259    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    3.5935   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8300    3.6747   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805    3.2375    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    2.5515    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    2.8960   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.8947    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    1.1965   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    1.4089   -1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    0.2336    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.0562    1.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.5566   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -1.4697    0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4377   -2.9004   -0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6345   -3.6334   -1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -3.6463    0.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5588   -4.7648    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.6449    0.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2324   -3.0076    0.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4548   -4.3263   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -4.9389    0.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8481   -5.9084    1.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -7.1220    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0050   -7.0148   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -8.3359   -1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -7.6865    0.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0682   -8.9572   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -6.7783   -0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2294   -7.0814   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -5.3378   -0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7898   -4.7127    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.1925   -1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.9205   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -1.5031   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.3674   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0435   -0.3044    0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    1.0335    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.3967   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    1.9780    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    1.4892    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    3.2831    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    4.3100    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    5.1095    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    6.1932    0.9293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5966    6.9185   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852    5.7272    1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461    7.1451    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892    8.3229    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045    5.8796   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    6.9426    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    5.0171    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    4.5112   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    3.8578   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    2.7074   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    2.4567   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    2.5944    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902    1.5715   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    2.9717   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    3.9154    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.7631    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.4554   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.6970   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.2789   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.4009    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -3.2890   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -5.6291    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -4.4028    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -5.0269    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -2.4152    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -2.7233    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -4.1192    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -7.8061    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -6.4667   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -6.6564   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -8.9775   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -7.7193    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644   -9.0350   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -7.1267   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698   -7.0798    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -4.8912   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4825   -4.7933   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.0361   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -1.2859   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    1.8600    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7589    1.7598    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    0.3856    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    3.6334   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    5.0238    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    3.9151    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    5.5793   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203    4.3891   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    6.2043   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    7.8716    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    7.0241   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    5.7081    2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    6.8413    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    8.9911    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    8.6513    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  6
  3  2  1  0
  2  1  2  3
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  1
 45 48  1  0
 48 49  2  3
 36 14  1  0
 17 15  1  0
 36 19  1  0
 31 22  1  0
 10 62  1  0
 10 63  1  0
 10 64  1  0
  8 61  1  0
  7 59  1  0
  7 60  1  0
  6 57  1  0
  6 58  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  2 52  1  0
  1 50  1  0
  1 51  1  0
 14 65  1  1
 15 66  1  1
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  1
 20 71  1  1
 22 72  1  1
 24 73  1  1
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  1
 28 78  1  0
 29 79  1  6
 30 80  1  0
 31 81  1  6
 32 82  1  0
 34 83  1  0
 35 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
 46 94  1  0
 46 95  1  0
 47 96  1  0
 48 97  1  0
 49 98  1  0
 49 99  1  0
M  END


  Mrv1533004241505422D          

 49 52  0  0  0  0            999 V2000
    2.1947    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    5.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    5.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    6.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    1.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    2.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=CCCC(C)(O)C=C)C(=O)OC1C2OC2(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12OC(=O)C(C)=CCCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O14/c1-8-32(5,42)14-10-12-19(3)28(40)46-27-26-34(7,48-26)25-31(47-30-24(39)23(38)22(37)21(18-36)45-30)44-17-16-35(25,27)49-29(41)20(4)13-11-15-33(6,43)9-2/h8-9,12-13,16-17,21-27,30-31,36-39,42-43H,1-2,10-11,14-15,18H2,3-7H3

> <INCHI_KEY>
DLEDZPJSLRXIIO-UHFFFAOYSA-N

> <FORMULA>
C35H50O14

> <MOLECULAR_WEIGHT>
694.771

> <EXACT_MASS>
694.32005629

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.47242604133359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6293701693333325

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.198723458001407

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207027717886897

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9842312366601748

> <JCHEM_POLAR_SURFACE_AREA>
214.19999999999996

> <JCHEM_REFRACTIVITY>
173.65410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.097   7.253   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.370   6.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.757   7.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.871   8.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.258   9.261   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.371  10.797   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.836  10.911   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.907  10.683   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.485  12.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.872  13.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.256   4.851   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.529   3.984   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.320  -4.783   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.575  -7.343   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.538  -8.409   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.115  -3.491   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.524  -2.856   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.891  -1.360   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.238   3.361   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.812   3.944   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.405   3.001   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.605   5.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.821   6.053   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.038   5.110   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.830   3.584   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.048   2.641   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.991   3.858   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.105   1.423   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.265   1.698   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.691   2.280   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.822   6.413   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   36                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   20   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   14   19   37                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47                                                            
CONECT   49   40                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
5-[(6-Hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoic acid	Generator
5-[(6-Hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoic acid	Generator

Chemical Formula

C₃₅H₅₀O₁₄

Average Mass

694.7710 Da

Monoisotopic Mass

694.32006 Da

IUPAC Name

5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate

Traditional Name

5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate

CAS Registry Number

Not Available

SMILES

CC(=CCCC(C)(O)C=C)C(=O)OC1C2OC2(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12OC(=O)C(C)=CCCC(C)(O)C=C

InChI Identifier

InChI=1S/C35H50O14/c1-8-32(5,42)14-10-12-19(3)28(40)46-27-26-34(7,48-26)25-31(47-30-24(39)23(38)22(37)21(18-36)45-30)44-17-16-35(25,27)49-29(41)20(4)13-11-15-33(6,43)9-2/h8-9,12-13,16-17,21-27,30-31,36-39,42-43H,1-2,10-11,14-15,18H2,3-7H3

InChI Key

DLEDZPJSLRXIIO-UHFFFAOYSA-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

Species Name	Source	Reference
Kickxia elatine	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monoterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Acetal
Ether
Oxirane
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
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	2.06	ALOGPS
logP	1.63	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	173.65 m³·mol⁻¹	ChemAxon
Polarizability	72.47 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate (NP0272647)

MOL for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D MOL for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D SDF for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D-SDF for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

PDB for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D PDB for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

SMILES for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

INCHI for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

Structure for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D Structure for NP0272647 (5-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-6-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate)