NP-MRD: Showing NP-Card for (11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid (NP0271771)

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Record Information

Version

2.0

Created at

2022-09-08 18:10:05 UTC

Updated at

2022-09-08 18:10:05 UTC

NP-MRD ID

NP0271771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid

Description

Operculinic acid F, also known as operculinate F, 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. (11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid is found in Operculina macrocarpa. Based on a literature review very few articles have been published on Operculinic acid F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220102D          

 58 61  0  0  1  0            999 V2000
   -5.3879    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    5.3140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8962    5.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    5.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    5.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    3.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353    6.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0436    6.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714    7.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910    7.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5188    8.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6827    7.0174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5023    7.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549    6.2604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8466    5.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662    5.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9940    6.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8135    6.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1414    7.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3053    5.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1248    5.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6166    5.3140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2887    4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7805    3.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4526    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6000    3.9891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0918    3.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7639    2.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9444    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6166    1.7179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7970    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1083    1.0555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7805    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9278    1.1501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4196    0.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2557    1.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0752    2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9278    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7474    4.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4361    5.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7639    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9775    5.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4692    4.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1579    5.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8301    4.2730    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  2  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  6  0  0  0
 20 19  1  1  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  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  1  0  0  0
 39 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  1  0  0  0
 33 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 29 57  1  0  0  0  0
 57 58  1  6  0  0  0
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
   -8.1429   -3.2427    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6712   -3.0914    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643   -3.8101    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508   -3.2568   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -1.8382   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -1.3314   -1.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2172    0.1070   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.2710   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600    1.7986   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471    1.1316   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5819    2.0854   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7149    1.3018    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0172    2.0789    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4841    2.5316   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7670    3.2997   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8714    2.4838   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7751    1.2597   -0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1331    3.0393   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -1.4730    0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -2.0040    0.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5046   -3.2258    0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -3.2015    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -1.9279    2.7467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8933   -2.0395    4.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.7306    2.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9689    0.3863    2.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -1.0628    0.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037   -1.4680    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -0.6777    0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4362   -1.4354   -0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -1.0328   -0.7633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8288   -0.6648   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.0265    0.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6523    0.0409    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.2679   -0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9806    1.1176   -1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824    0.1522   -1.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7173    0.0101   -2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    0.6969   -0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0349   -0.1824    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793    0.4046   -0.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8197   -0.3904   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192   -0.1237   -1.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3023    1.2610   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0056   -0.3899   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9110   -1.7741   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5678    0.3516    0.8121 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1828    1.6191    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0928    0.4603    1.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8614    1.7226    1.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692    0.8146    1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9319    1.0884    2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    1.8304    0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7029    2.9720    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.3665    1.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5775    0.2987    2.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -0.0153    1.6043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3299    1.3964    1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7747   -3.3807    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2517   -4.1679    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3919   -2.3755    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -2.0505    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -3.6197    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -4.0265    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736   -4.8524    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -3.8692   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562   -3.3724   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065   -1.4620   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -1.2863   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -1.9087   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.2645   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    0.0983   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    1.3053    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475    2.2139   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    2.2388   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014    2.8189   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6558    0.2357   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2604    0.8427    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7081    2.4192   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3116    2.9529    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8317    0.3076   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4479    1.0776    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7472    1.4105    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8743    2.9241    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7113    3.0849   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7286    1.6485   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0892    3.7442   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6143    4.1294   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1566    3.7433    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -2.1470   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -4.0658    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -3.4017    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -1.7524    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -2.9386    4.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58128  1  0
M  END


  Mrv1652309082220102D          

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 41 49  1  0  0  0  0
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 57 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0271771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H](CCCCCCCCCC(O)=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O19/c1-5-6-12-15-22(16-13-10-8-7-9-11-14-17-24(41)42)55-39-35(26(44)23(40)18-51-39)58-38-32(50)29(47)34(21(4)54-38)57-37-31(49)28(46)33(20(3)53-37)56-36-30(48)27(45)25(43)19(2)52-36/h19-23,25-40,43-50H,5-18H2,1-4H3,(H,41,42)/t19-,20-,21-,22-,23+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-/m0/s1

> <INCHI_KEY>
AJWZQQZPSVKAGV-UDKOYMBISA-N

> <FORMULA>
C39H70O19

> <MOLECULAR_WEIGHT>
842.97

> <EXACT_MASS>
842.451130034

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.04365379742993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S)-11-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid

> <JCHEM_LOGP>
1.5575865100000015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773223957922397

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019589677458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054759304654

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
197.81270000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-11-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.057   3.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.752   5.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.363   7.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.446   8.506   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.057   9.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.140  11.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.610  10.979   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.998   9.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.468   9.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.856   7.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.326   7.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.714   6.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.184   6.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.573   4.797   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.957   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.569   3.207   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.875   5.857   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -11.587  10.096   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.199  11.509   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.281  12.746   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -11.893  14.159   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.423  14.336   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.035  15.749   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -14.341  13.099   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -15.871  13.276   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -13.729  11.686   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.647  10.449   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -16.177  10.626   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -16.789  12.039   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -18.319  12.216   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.931  13.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.237  10.979   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -20.766  11.156   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -21.684   9.920   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -21.072   8.506   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -21.990   7.270   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -21.378   5.857   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -23.520   7.446   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -24.438   6.210   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -23.826   4.797   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -22.296   4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -21.684   3.207   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.154   3.030   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -22.602   1.970   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -21.990   0.557   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -24.132   2.147   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -25.050   0.910   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -24.744   3.560   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -26.274   3.737   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -24.132   8.860   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -25.662   9.036   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -23.214  10.096   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -23.826  11.509   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -18.625   9.566   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -19.542   8.330   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -17.095   9.390   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -16.483   7.976   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   19                                                  
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   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   57                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   55                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   53                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   51                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   41   50                                                  
CONECT   50   49                                                            
CONECT   51   39   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   35   54                                                  
CONECT   54   53                                                            
CONECT   55   33   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   29   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Value	Source
Operculinate F	Generator

Chemical Formula

C₃₉H₇₀O₁₉

Average Mass

842.9700 Da

Monoisotopic Mass

842.45113 Da

IUPAC Name

(11S)-11-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](CCCCCCCCCC(O)=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H70O19/c1-5-6-12-15-22(16-13-10-8-7-9-11-14-17-24(41)42)55-39-35(26(44)23(40)18-51-39)58-38-32(50)29(47)34(21(4)54-38)57-37-31(49)28(46)33(20(3)53-37)56-36-30(48)27(45)25(43)19(2)52-36/h19-23,25-40,43-50H,5-18H2,1-4H3,(H,41,42)/t19-,20-,21-,22-,23+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-/m0/s1

InChI Key

AJWZQQZPSVKAGV-UDKOYMBISA-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
Operculina macrocarpa	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
Long-chain fatty acid
Glycosyl compound
O-glycosyl compound
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	1.56	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	197.81 m³·mol⁻¹	ChemAxon
Polarizability	90.04 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

16738241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20056190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid (NP0271771)

MOL for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

3D MOL for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

3D SDF for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

3D-SDF for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

PDB for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

3D PDB for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

SMILES for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

INCHI for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

Structure for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)

3D Structure for NP0271771 ((11s)-11-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}hexadecanoic acid)