NP-MRD: Showing NP-Card for (2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate (NP0313594)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 11:15:30 UTC

Updated at

2022-09-11 11:15:30 UTC

NP-MRD ID

NP0313594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

Description

(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate is found in Clonostachys rosea. Based on a literature review very few articles have been published on (2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213152D          

 55 55  0  0  1  0            999 V2000
   -2.7792   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6990   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3488   -6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -5.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0015   -6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6217   -6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -5.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -7.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -7.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1618   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7314   -3.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -2.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6217   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1913   -0.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.6628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0816    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9690    2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    3.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9690    4.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    3.4692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3193    2.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    4.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    3.9369    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

129129  0  0  0  0  0  0  0  0999 V2000
   -8.9906   -1.7586   -4.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4803   -0.5765   -3.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -0.2361   -3.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9313    0.0707   -5.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -1.2312   -3.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147   -1.7510   -2.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8561   -2.3988   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041   -1.1275   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    0.2404   -0.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7463    1.3773   -1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    0.5224    0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8198   -0.3190    1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    0.2998    2.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3793    0.2018    3.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    1.2350    4.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7071    1.0680    5.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    2.0846    6.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    1.3860    4.8596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6006    2.6003    4.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066    3.3844    5.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    0.2453    4.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2304    0.7363    4.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961   -0.2545    3.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5193   -1.6652    3.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    0.7005   -0.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4942    0.9790    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.4797   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -0.4364   -1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    0.8596   -2.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -1.6367   -2.4360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9358   -2.0619   -3.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.5349   -2.6006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6227   -0.4799   -3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.7893   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.2595   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -0.2114   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -1.7197    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5848   -2.6445    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -2.4769    0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5264   -3.6340   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902   -1.5961    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -1.6039   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -2.6115   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010   -0.6121   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555   -0.6529   -1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0869    0.3457    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2138    1.2515    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366    2.1401    1.3280 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2142    1.3068    2.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3283    3.0706    1.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3728    3.9725    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748    2.2282    1.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4486    1.3531    2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250    3.1821    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4000    3.8391    3.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3686   -2.5130   -3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463   -2.1709   -4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8380   -1.4648   -4.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227   -0.7285   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1410    0.3032   -3.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135    0.7833   -3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.7364   -5.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373    0.5526   -5.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600   -0.8689   -5.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930   -0.9304   -3.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2654   -2.1319   -4.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241   -2.7762   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4231   -1.6975   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296   -3.2355   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5272   -2.8689   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -1.2237   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -1.7980   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530    0.3685   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.0980   -2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    2.1477   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.9502   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    1.5464    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377    1.3678    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    2.1770    4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.1106    6.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.1546    5.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    2.9472    6.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    1.3838    5.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308    4.3242    5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905    3.7205    6.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274    2.8982    6.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981   -0.5516    5.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593    0.0369    4.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -0.0402    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554   -1.9427    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    1.6412   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    1.3083    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    0.0344    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.7681    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -1.3964   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.6579   -3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    1.6378   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    1.3011   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -2.4838   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -2.6007   -4.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -2.5133   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -0.6578   -3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.5603   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -0.6372   -4.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.5768   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.6798   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.2015   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.6143   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.8758    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -2.4312    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -2.9326    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -3.9755   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -4.5135   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -3.4899   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052   -0.7762    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159   -2.5396   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -3.6649   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.3618   -2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072    1.9185   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1424    0.6835    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1973    2.6854    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    0.4240    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464    3.6341    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    3.7888   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7962    1.6970    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574    0.4092    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8005    3.8895    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6131    2.5385    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7644    3.3956    3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  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
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 23 13  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  1
  4 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  6
  7 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  1
 10 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  1
 13 78  1  6
 15 79  1  6
 16 80  1  0
 16 81  1  0
 17 82  1  0
 18 83  1  1
 20 84  1  0
 20 85  1  0
 20 86  1  0
 21 87  1  1
 22 88  1  0
 23 89  1  6
 24 90  1  0
 25 91  1  6
 26 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  1
 31100  1  0
 32101  1  6
 33102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 36106  1  0
 36107  1  0
 36108  1  0
 37109  1  1
 38110  1  0
 39111  1  1
 40112  1  0
 40113  1  0
 40114  1  0
 41115  1  0
 43116  1  0
 43117  1  0
 43118  1  0
 47119  1  0
 47120  1  0
 48121  1  1
 49122  1  0
 50123  1  1
 51124  1  0
 52125  1  6
 53126  1  0
 54127  1  0
 54128  1  0
 55129  1  0
M  END


  Mrv1652309112213152D          

 55 55  0  0  1  0            999 V2000
   -2.7792   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6990   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3488   -6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -5.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0015   -6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6217   -6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -5.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -7.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -7.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1618   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7314   -3.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -2.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6217   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1913   -0.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.6628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0816    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9690    2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    3.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9690    4.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    3.4692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3193    2.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    4.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    3.9369    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](OC1OC(CO)C(OC)C(O)C1O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)\C=C(/C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C41H74O14/c1-12-21(2)13-22(3)14-27(8)38(55-41-37(50)36(49)39(52-11)32(19-43)54-41)28(9)16-25(6)33(46)23(4)15-24(5)34(47)26(7)17-29(10)40(51)53-20-31(45)35(48)30(44)18-42/h15-17,21-23,26-28,30-39,41-50H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23-,26-,27-,28-,30+,31+,32?,33-,34+,35+,36?,37?,38+,39?,41?/m0/s1

> <INCHI_KEY>
KJUTWLDQFNIJKZ-JCWNRPRCSA-N

> <FORMULA>
C41H74O14

> <MOLECULAR_WEIGHT>
791.029

> <EXACT_MASS>
790.507857063

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
86.60848279216083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

> <JCHEM_LOGP>
3.0471108929999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.831361739187084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15111737876375

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1204343941959287

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
209.53270000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

> <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      -5.188  -8.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.676  -8.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.171 -10.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.155  -8.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.147 -10.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.651 -11.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.365  -9.822   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.373 -10.986   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.869 -12.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.886 -10.695   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.894 -11.859   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.406 -11.568   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.910 -10.113   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.422  -9.822   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.927  -8.367   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.439  -8.076   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.431 -10.986   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.943 -10.695   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.951 -11.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.927 -12.441   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.935 -13.605   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.414 -12.732   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.910 -14.188   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.390  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.902  -8.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.382  -8.076   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.886  -6.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.398  -6.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.878  -5.457   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.365  -5.748   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.382  -4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.894  -3.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.373  -2.837   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.878  -1.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.390  -1.091   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.869  -0.218   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.357  -0.509   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.373   1.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.886   1.528   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.365   2.401   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.869   3.856   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.382   4.148   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.861   5.021   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.365   6.476   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.651   4.730   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.659   5.894   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.171   5.603   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.676   4.148   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.180   6.767   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.676   8.222   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.692   6.476   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.196   5.021   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.700   7.640   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.212   7.349   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23                                                            
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R)-2,3,4,5-Tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoic acid	Generator

Chemical Formula

C₄₁H₇₄O₁₄

Average Mass

791.0290 Da

Monoisotopic Mass

790.50786 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](OC1OC(CO)C(OC)C(O)C1O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)\C=C(/C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C41H74O14/c1-12-21(2)13-22(3)14-27(8)38(55-41-37(50)36(49)39(52-11)32(19-43)54-41)28(9)16-25(6)33(46)23(4)15-24(5)34(47)26(7)17-29(10)40(51)53-20-31(45)35(48)30(44)18-42/h15-17,21-23,26-28,30-39,41-50H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23-,26-,27-,28-,30+,31+,32?,33-,34+,35+,36?,37?,38+,39?,41?/m0/s1

InChI Key

KJUTWLDQFNIJKZ-JCWNRPRCSA-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
Clonostachys rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Hydroxyeicosapolyenoic acid
Eicosanoid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Long chain fatty alcohol
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Sugar acid
Fatty acid ester
Oxane
Fatty acyl
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Carbonyl group
Organic oxygen compound
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	3.05	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	209.53 m³·mol⁻¹	ChemAxon
Polarizability	86.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

78445247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate (NP0313594)

MOL for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

3D MOL for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

3D SDF for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

3D-SDF for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

PDB for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

3D PDB for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

SMILES for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

INCHI for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

Structure for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)

3D Structure for NP0313594 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2e,4s,5s,6e,8s,9s,10e,12s,13r,14s,16s,18s)-13-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate)