NP-MRD: Showing NP-Card for 2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol (NP0210496)

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Record Information

Version

2.0

Created at

2022-09-05 08:20:20 UTC

Updated at

2022-09-05 08:20:20 UTC

NP-MRD ID

NP0210496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol

Description

2-({2-[(2-{[6-(Hexadecyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol is found in Dimocarpus fumatus. 2-({2-[(2-{[6-(Hexadecyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507082D          

 68 72  0  0  0  0            999 V2000
    2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3268   15.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    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  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
 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
 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
 25 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 38 49  1  0  0  0  0
 31 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 29 61  1  0  0  0  0
 23 61  1  0  0  0  0
 61 62  1  0  0  0  0
 20 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 18 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

150154  0  0  0  0  0  0  0  0999 V2000
   13.3054    0.7300   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481    1.0098   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223   -0.0473   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2302   -1.4018   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4737   -1.6744    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4242   -1.4088    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104   -0.0063    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459    0.1166    2.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -0.6630    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -0.1922    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -0.9009    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -0.7285    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.5877    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.6525    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    2.4074    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    1.8933   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.3548   -1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    0.2927   -1.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7764    0.6848   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -0.2407   -1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4376    0.1656   -2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    1.4328   -1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.4512   -0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4149    2.2570    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    2.2480    1.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    1.7736    2.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.5814    2.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6064    2.1406    3.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.6298    1.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6886    0.3304    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    0.2498    1.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2960   -0.5788    2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -0.4983    2.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7911    0.6777    3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1364    0.7169    3.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6404   -0.5472    1.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8420   -0.0118    1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    0.1345    0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2239    1.4921    0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0678    2.1988   -0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9362    3.0165    0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8563    3.5618   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2132    4.5963   -1.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1849    4.9342   -2.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0510    3.9692   -2.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2158    4.9824   -2.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    3.0833   -1.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4076    2.3278   -2.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -0.3283   -0.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8837   -1.7099    0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359   -2.4210   -1.0780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6020   -3.2172   -1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -4.5189   -1.7802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4607   -5.2022   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689   -5.2017   -0.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4122   -6.4954   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -4.3527    0.1956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3837   -3.7101    1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -3.2793   -0.7617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3371   -2.5673   -0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.0681   -0.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3945    1.7065   -1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -1.6562   -1.6986 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6690   -2.4661   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -2.0243   -1.9467 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5651   -3.1244   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.8523   -2.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6534   -0.4542   -3.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116   -0.0217   -2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0231    0.3556   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7441    1.6983   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    1.2430   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    1.9631   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0355   -0.1312   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210    0.3490   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628   -1.8491   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3553   -2.0608   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7496   -2.7898    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4135   -1.1557    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -1.8109    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241507082D          

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> <DATABASE_ID>
NP0210496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCOC1OC(COC2OC(C)C(O)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O23/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-59-41-35(56)33(54)30(51)26(65-41)21-61-43-37(58)38(28(49)23(3)62-43)66-45-40(68-44-36(57)32(53)27(48)22(2)63-44)39(31(52)25(19-46)64-45)67-42-34(55)29(50)24(47)20-60-42/h22-58H,4-21H2,1-3H3

> <INCHI_KEY>
OWZPTHQHOOCVNW-UHFFFAOYSA-N

> <FORMULA>
C45H82O23

> <MOLECULAR_WEIGHT>
991.128

> <EXACT_MASS>
990.5246889

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
107.09784041676785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.010122573000002744

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.088557451076422

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677822434678728

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6555423569347845

> <JCHEM_POLAR_SURFACE_AREA>
355.29

> <JCHEM_REFRACTIVITY>
230.3635000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol

> <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       4.001  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006  24.640   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.340  25.410   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.674  24.640   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.007  25.410   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      29.341  24.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675  25.410   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.675  26.950   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      32.008  27.720   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      33.342  26.950   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      34.676  27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009  26.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676  29.260   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      36.009  30.030   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      33.342  30.030   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      33.342  31.570   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      34.676  32.340   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      36.009  31.570   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.343  32.340   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.677  31.570   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.677  30.030   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      37.343  33.880   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      38.677  34.650   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      36.009  34.650   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      36.009  36.190   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      37.343  36.960   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      38.677  36.190   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      40.010  36.960   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.010  38.500   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      41.344  39.270   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      38.677  39.270   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      38.677  40.810   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      37.343  38.500   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      36.009  39.270   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      34.676  33.880   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      33.342  34.650   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      32.008  33.880   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      32.008  32.340   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      30.675  31.570   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.675  30.030   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.341  32.340   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      28.007  31.570   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      29.341  33.880   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      28.007  34.650   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      30.675  34.650   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      30.675  36.190   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      32.008  29.260   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      30.477  29.099   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      29.341  23.100   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      30.675  22.330   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      28.007  22.330   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      28.007  20.790   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      25.340  22.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   67                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   63                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   61                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   61                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40   48                                                  
CONECT   48   47                                                            
CONECT   49   38   31   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   51   60                                                  
CONECT   60   59                                                            
CONECT   61   29   23   62                                                  
CONECT   62   61                                                            
CONECT   63   20   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   18   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₈₂O₂₃

Average Mass

991.1280 Da

Monoisotopic Mass

990.52469 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC1OC(COC2OC(C)C(O)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H82O23/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-59-41-35(56)33(54)30(51)26(65-41)21-61-43-37(58)38(28(49)23(3)62-43)66-45-40(68-44-36(57)32(53)27(48)22(2)63-44)39(31(52)25(19-46)64-45)67-42-34(55)29(50)24(47)20-60-42/h22-58H,4-21H2,1-3H3

InChI Key

OWZPTHQHOOCVNW-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
Dimocarpus fumatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.02	ALOGPS
logP	0.01	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	355.29 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	230.36 m³·mol⁻¹	ChemAxon
Polarizability	107.1 Å³	ChemAxon
Number of Rings	5	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

73157209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol (NP0210496)

MOL for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

3D MOL for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

3D SDF for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

3D-SDF for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

PDB for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

3D PDB for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

SMILES for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

INCHI for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

Structure for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)

3D Structure for NP0210496 (2-{[(3,5-dihydroxy-4-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]methyl}-6-(hexadecyloxy)oxane-3,4,5-triol)