NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0315599)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 14:18:48 UTC

Updated at

2022-09-11 14:18:48 UTC

NP-MRD ID

NP0315599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Description

[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is found in Anodendron affine. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216182D          

 53 56  0  0  1  0            999 V2000
   -1.4308   -3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488   -2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -4.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -4.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -4.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -6.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8096   -6.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -6.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4506   -6.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -7.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3465   -6.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -6.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -7.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -8.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7960   -9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -9.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -8.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0011   -9.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -7.7297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -7.5878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9604   -8.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -7.7593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5744   -8.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -7.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6784   -7.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218   -2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697   -3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -0.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8049   -0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569   -0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1639   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020    0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6540    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    0.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0401    1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9360    0.3569    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 15 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
  8 34  2  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  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 35 41  2  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
   -3.2716   -2.8595    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -3.0792   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -4.3211   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.3699   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.1390   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.3757   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.6378   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.0004    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.2874    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.3136    2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.1999    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -1.5875    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.3529    0.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9620   -0.5724    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -1.1266   -0.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7742   -0.4935   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -1.2012   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1838   -2.2552   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412   -3.2792   -1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -1.7838    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3817   -1.6670    0.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5420   -1.9103    2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195   -1.7689    2.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168   -0.1877    0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9434    0.1602    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662   -0.1858   -0.9903 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6128    1.0826   -1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -0.9455   -2.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6758   -0.9543   -3.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    0.4709   -1.9901 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7126    0.7604   -3.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    0.3796   -0.9564 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6066    1.6466   -0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.9198    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.2291    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    2.3394    2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    3.5674    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    4.4167    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192    4.2029    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    5.6246    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    0.5810    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181    0.8238    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    0.1098    0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5043   -0.5931   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2304    0.1325   -1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6671    0.2686   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986   -0.9727   -3.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    1.5060   -0.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8061    1.8580   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0312    1.3266    0.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5505    2.4964    1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164    0.8161    1.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3767   -0.1887    2.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -3.6092    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -3.1036    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.8570    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -5.1207    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -3.9755    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -4.6858   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587   -2.7583   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -0.5156   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.3459   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -1.3725   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -2.3940   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -1.9294    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.3315    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512   -2.2127   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   -2.7541   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002   -1.8517   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -4.1438   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0761   -2.2512    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0022   -1.1874    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3064   -2.9676    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660   -1.7919    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    0.4108    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2361    0.4441   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377   -0.5054   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    1.3564   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -1.6617   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -0.0550   -3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.1908   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    1.6204   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -0.2316   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.2050   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    1.4412    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    2.4617    3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    2.1156    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    3.8177    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271    3.7351    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961    5.1689    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672    3.5403    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    5.5938   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    5.5250   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    6.5650    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -0.7111    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173   -0.4171   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4586    0.7971   -3.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780    0.9200   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128   -1.7269   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8935    2.2705   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6265    2.5033   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8541    0.5491    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5400    2.4426    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479    1.5645    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785   -0.1708    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 35 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 41  6  1  0
 52 43  1  0
 32 13  1  0
 26 17  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  7 63  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 43 95  1  1
 45 96  1  6
 46 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  1
 49101  1  0
 50102  1  6
 51103  1  0
 52104  1  1
 53105  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  1
 15 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
 21 71  1  6
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  1
 25 76  1  0
 26 77  1  6
 27 78  1  0
 28 79  1  6
 29 80  1  0
 30 81  1  1
 31 82  1  0
 32 83  1  6
 33 84  1  0
M  END


  Mrv1652309112216182D          

 53 56  0  0  1  0            999 V2000
   -1.4308   -3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488   -2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -4.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -4.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -4.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -6.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8096   -6.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -6.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4506   -6.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -7.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3465   -6.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -6.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -7.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -8.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7960   -9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -9.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -8.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0011   -9.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -7.7297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -7.5878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9604   -8.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -7.7593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5744   -8.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -7.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6784   -7.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218   -2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697   -3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -0.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8049   -0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569   -0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1639   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020    0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6540    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    0.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0401    1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9360    0.3569    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 15 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
  8 34  2  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  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 35 41  2  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0315599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC(=CC(CC=C(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O18/c1-15(2)5-7-17-9-19(10-18(8-6-16(3)4)30(17)51-33-28(44)26(42)23(39)20(11-36)49-33)32(47)48-13-22-24(40)27(43)29(45)34(50-22)53-35(14-38)31(46)25(41)21(12-37)52-35/h5-6,9-10,20-29,31,33-34,36-46H,7-8,11-14H2,1-4H3/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,31+,33+,34-,35+/m1/s1

> <INCHI_KEY>
HHZYUMZCSOLELE-SRIKFWRJSA-N

> <FORMULA>
C35H52O18

> <MOLECULAR_WEIGHT>
760.783

> <EXACT_MASS>
760.315364834

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.41449171340034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_LOGP>
-1.148034531333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.144980018530903

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69192570262919

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953498953623

> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996

> <JCHEM_REFRACTIVITY>
181.2070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.671  -6.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.701  -5.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.225  -3.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.208  -5.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.238  -4.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.744  -4.872   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.220  -6.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.727  -6.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.203  -8.121   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.709  -8.442   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -9.172  -9.266   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.648 -10.731   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.618 -11.875   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.111 -11.555   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.081 -12.699   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.574 -12.379   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.544 -13.524   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.513 -12.379   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.007 -12.699   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.790 -14.429   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.314 -15.893   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.219 -17.139   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.593 -18.546   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.774 -15.893   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.869 -17.139   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.298 -14.429   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.833 -13.953   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.557 -14.164   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.526 -15.308   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.063 -14.484   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.539 -15.949   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.093 -13.340   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.600 -13.660   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.757  -5.512   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.281  -4.048   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.312  -2.903   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.818  -3.224   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.294  -4.688   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.800  -5.008   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.263  -5.833   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.775  -3.728   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.299  -2.263   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.329  -1.119   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.836  -1.439   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.866  -0.294   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.373  -0.614   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -14.403   0.530   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -11.390   1.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.421   2.315   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.884   1.491   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.408   2.955   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.854   0.346   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.347   0.666   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20   26                                             
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   13   33                                                  
CONECT   33   32                                                            
CONECT   34    8   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35    6   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₃₅H₅₂O₁₈

Average Mass

760.7830 Da

Monoisotopic Mass

760.31536 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC(=CC(CC=C(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C35H52O18/c1-15(2)5-7-17-9-19(10-18(8-6-16(3)4)30(17)51-33-28(44)26(42)23(39)20(11-36)49-33)32(47)48-13-22-24(40)27(43)29(45)34(50-22)53-35(14-38)31(46)25(41)21(12-37)52-35/h5-6,9-10,20-29,31,33-34,36-46H,7-8,11-14H2,1-4H3/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,31+,33+,34-,35+/m1/s1

InChI Key

HHZYUMZCSOLELE-SRIKFWRJSA-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
Anodendron affine	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
C-glycosyl compound
Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Ketal
Monocyclic benzene moiety
Benzenoid
Oxane
Oxolane
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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
logP	-1.1	ChemAxon
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	294.98 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	181.21 m³·mol⁻¹	ChemAxon
Polarizability	77.41 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

8277183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10101651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0315599)

MOL for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D MOL for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D SDF for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D-SDF for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

PDB for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D PDB for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

SMILES for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

INCHI for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

Structure for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D Structure for NP0315599 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)