Np mrd loader

Showing NP-Card for TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] (NP0338992)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 19:08:23 UTC
Updated at2024-09-11 19:08:23 UTC
NP-MRD IDNP0338992
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]
DescriptionTG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] can be biosynthesized from DG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/0:0) And clupanodonoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338992 (TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6])


  Mrv0541 02251207472D          

 70 69  0  0  1  0            999 V2000
    4.5312   25.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   24.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   23.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   23.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   22.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   22.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   21.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   21.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   20.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   19.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   19.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   18.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   18.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   17.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   16.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   15.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   15.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   14.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   13.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   13.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   12.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   12.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   11.8311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6603   11.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   10.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   10.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   11.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    9.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    4.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    3.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407    2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   11.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   10.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    9.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   10.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    9.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    4.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7408    5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0526    6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    8.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817    8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   12.3712    0.0000 H   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 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
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 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
 54 53  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 60 59  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 63 62  1  4  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 66 65  1  4  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 23 70  1  6  0  0  0
M  END
Download

3D MOL for NP0338992 (TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6])

Download
3D SDF for NP0338992 (TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6])

  Mrv0541 02251207472D          

 70 69  0  0  1  0            999 V2000
    4.5312   25.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   24.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   23.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   23.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   22.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   22.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   21.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   21.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   20.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   19.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   19.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   18.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   18.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   17.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   16.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   15.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   15.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   14.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   13.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   13.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   12.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   12.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   11.8311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6603   11.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   10.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   10.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   11.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    9.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    4.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    3.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407    2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   11.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   10.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    9.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   10.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    9.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    4.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7408    5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0526    6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    8.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817    8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   12.3712    0.0000 H   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 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
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 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
 54 53  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 60 59  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 63 62  1  4  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 66 65  1  4  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 23 70  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCC=CCC)(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-29,31,33-34,36,38-39,41,45,48,60H,4-6,8,11,13-15,22-24,30,32,35,37,40,42-44,46-47,49-59H2,1-3H3/t60-/m1/s1

> <INCHI_KEY>
HDVLWZUIDQAXDZ-AKAJXFOGSA-N

> <FORMULA>
C63H98O6

> <MOLECULAR_WEIGHT>
951.4486

> <EXACT_MASS>
950.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
118.78365274098786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.68

> <JCHEM_LOGP>
19.915911784333332

> <ALOGPS_LOGS>
-8.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565906421083745

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
309.9014999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338992 (TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6])
Download
PDB for NP0338992 (TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6])
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       8.458  46.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.167  45.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.712  44.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.421  43.256   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.966  42.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.675  41.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.220  40.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.929  39.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.093  38.216   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.802  36.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.966  35.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.675  34.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.220  33.679   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.929  32.166   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.093  31.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.802  29.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.966  28.638   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.675  27.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.839  26.117   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.548  24.605   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.093  24.101   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.712  23.597   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.421  22.085   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.966  21.581   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.675  20.069   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.220  19.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.056  20.573   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.929  18.052   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.473  17.548   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.182  16.036   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.273  15.532   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.564  14.019   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.019  13.515   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.310  12.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.765  11.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.056   9.987   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.511   9.483   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.802   7.970   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.638   6.962   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.929   5.450   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.765   4.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.310   4.946   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.146   3.938   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.309   4.442   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.585  21.077   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.294  19.564   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.458  18.556   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.913  19.060   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.167  17.044   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.331  16.036   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.040  14.524   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.204  13.515   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.913  12.003   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.078  10.995   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.787   9.483   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.951   8.474   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.406   8.979   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.570   7.970   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.025   8.474   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.316   9.987   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.771  10.491   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.062  12.003   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.898  13.011   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.189  14.524   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.025  15.532   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.570  15.028   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.406  16.036   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.951  15.532   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.787  16.540   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0       5.257  23.093   0.000  0.00  0.00           H+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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   45   70                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   23                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  138    0
END

Download
3D PDB for NP0338992 (TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6])
Download
SMILES for NP0338992 (TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6])
[H][C@@](COC(=O)CCCCCCCC=CCC=CCC=CCC)(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Download
INCHI for NP0338992 (TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6])
InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-29,31,33-34,36,38-39,41,45,48,60H,4-6,8,11,13-15,22-24,30,32,35,37,40,42-44,46-47,49-59H2,1-3H3/t60-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC63H98O6
Average Mass951.4486 Da
Monoisotopic Mass950.73634 Da
IUPAC Name(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl docosa-7,10,13,16,19-pentaenoate
Traditional Name(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCC=CCC=CCC=CCC)(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-29,31,33-34,36,38-39,41,45,48,60H,4-6,8,11,13-15,22-24,30,32,35,37,40,42-44,46-47,49-59H2,1-3H3/t60-/m1/s1
InChI KeyHDVLWZUIDQAXDZ-AKAJXFOGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.68ALOGPS
logP19.92ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity309.9 m³·mol⁻¹ChemAxon
Polarizability118.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027666  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available